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    Difenoxin HCl

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylic acid;chloride, Chebi:59790, 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid hydrochloride, 4-carboxy-1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidinium chloride, 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid hydrochloride
    Molecular Formula
    C28H29ClN2O2
    Molecular Weight
    461.0  g/mol
    InChI Key
    VMIZTXDGZPTKIK-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylic acid;chloride
    2.1.2 InChI
    InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H
    2.1.3 InChI Key
    VMIZTXDGZPTKIK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C[NH+](CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylic Acid;chloride

    2. Chebi:59790

    3. 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic Acid Hydrochloride

    4. 4-carboxy-1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidinium Chloride

    5. 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic Acid Hydrochloride

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 461.0 g/mol
    Molecular Formula C28H29ClN2O2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass460.1917559 g/mol
    Monoisotopic Mass460.1917559 g/mol
    Topological Polar Surface Area65.5 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity636
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2