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Formula of Talwin (C19H27NO)

Identification of Talwin Chemical Compound

2D chemical structure image of Talwin
Chemical Formula C19H27NO
Molecular Weight 285.42378 g/mol
IUPAC Name 1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES String CC2C3Cc1ccc(O)cc1C2(C)CCN3CC=C(C)C
InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3
InChIKey VOKSWYLNZZRQPF-UHFFFAOYSA-N

Chemical Formula Description

The Talwin molecule contains a total of 48 atom(s). There are 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s). A chemical formula of Talwin can therefore be written as:

C19H27NO

The chemical formula of Talwin shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of Talwin
Ball-and-stick model of Talwin

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  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

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Additional Information for Identifying Talwin Molecule

  • Structure Data File (SDF/MOL File) of Talwin

    The structure data file (SDF/MOL File) of Talwin is available for download in the SDF page of Talwin providing the information about the atoms, bonds, connectivity and coordinates of Talwin, which is not completely available in the chemical formula representation. The Talwin structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of Talwin

    The chemical structure image of Talwin is available in chemical structure page of Talwin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Talwin and the chemical bonds that hold the atoms together.

  • Molecular weight of Talwin

    The molecular weight of Talwin is available in molecular weight page of Talwin, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Talwin.

  • InChI (IUPAC International Chemical Identifier) information of Talwin

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Talwin is:

    InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3

    It can provide a standard way to encode the molecular information of Talwin to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Talwin is:

    InChIKey=VOKSWYLNZZRQPF-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for Talwin, but it needs to be linked to the full InChI to get back to the original structure of the Talwin since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of Talwin

    The Talwin compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Talwin including the registry numbers is given below, if available:

    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol; lactate
    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol (pentazocine)
    • 2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(15S)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol(Pentazocine)
    • 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2R,6R,11R)-rel-
    • 1,13-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-10-AZATRICYCLO[7.3.1.0(2),?]TRIDECA-2,4,6-TRIEN-4-OL
    • 1,13-dimethyl-10-(3-methyl-2-butenyl)-(1R,9R,13R)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol(Pentazocine)
    • (pentazocine)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
    • (Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • (Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2 ,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • dl-2'-Hydroxy-5,9-dimethyl-2-(3,3-dimethylallyl)-6,7-benzomorphan
    • BDBM50032403
    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • 39188-58-4
    • (.+/-.)-Pentazocine
    • cis-(+/-)-Pentazocine
    • L001017
    • 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-
    • (2R*,6R*,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol
    • 3-(3-Methyl-2-butenyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol
    • 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methylbut-2-enyl)-2,6-methano-3-benzazocin-8-ol
    • AR-1B5050
    • 2-(3,3-Dimethylallyl)-2',2'-hydroxy-5,9-dimethyl-6,7-benzomorphan
    • 2'-Hydroxy-5,9-dimethyl-2-(3,3-dimethylallyl)-6,7-benzomorphan
    • KST-1B5746
    • 2-Dimethylallyl-5,9-dimethyl-2'-hydroxybenzomorphan
    • 359-83-1
    • PENTAZOCINE (-)
    • PENTAZOCINE (+)
    • 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2.alpha.,6.alpha.,11R*)-
    • Algopent (free base)
    • NIH 7958
    • 2-(3,3-Dimethylallyl)cyclazocine
    • II-C-2
    • 55643-30-6
    • Soseton
    • dl-Pentazocine
    • Sosigon
    • Sosegon
    • Pentagin
    • Fortalin
    • 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol
    • Pentazocin
    • Fortral
    • Fortalgesic
    • Talwin
    • WIN 20228

Talwin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Talwin?
C19H27NO
How many atoms and what are they in the Talwin structure?
48 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what are they in the Talwin structure?
50 bond(s) - 23 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 3 six-membered ring(s), 1 eight-membered ring(s), 1 ten-membered ring(s), 1 twelve-membered ring(s), 1 tertiary amine(s) (aliphatic), and 1 aromatic hydroxyl(s)
What’s the molecular weight of Talwin?
285.42378 g/mol
What’s the SMILES string of Talwin?
CC2C3Cc1ccc(O)cc1C2(C)CCN3CC=C(C)C
What’s the InChI of Talwin?
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3
What’s the InChIKey of Talwin?
VOKSWYLNZZRQPF-UHFFFAOYSA-N

1537 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

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