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    Chemistry

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    Also known as: 1329611-74-6, 4-chloro-2,2,6,6-tetradeuterio-1-methylpiperidine;hydrochloride
    Molecular Formula
    C6H13Cl2N
    Molecular Weight
    174.10  g/mol
    InChI Key
    QDOJNWFOCOWAPO-HGFPCDIYSA-N
    CAS 1329611-74-6
    1 2D Structure

    CAS 1329611-74-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-2,2,6,6-tetradeuterio-1-methylpiperidine;hydrochloride
    2.1.2 InChI
    InChI=1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H/i4D2,5D2;
    2.1.3 InChI Key
    QDOJNWFOCOWAPO-HGFPCDIYSA-N
    2.1.4 Canonical SMILES
    CN1CCC(CC1)Cl.Cl
    2.1.5 Isomeric SMILES
    [2H]C1(CC(CC(N1C)([2H])[2H])Cl)[2H].Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1329611-74-6

    2. 4-chloro-2,2,6,6-tetradeuterio-1-methylpiperidine;hydrochloride

    2.3 Create Date
    2013-05-17
    3 Chemical and Physical Properties
    Molecular Weight 174.10 g/mol
    Molecular Formula C6H13Cl2N
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass173.0676118 g/mol
    Monoisotopic Mass173.0676118 g/mol
    Topological Polar Surface Area3.2 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity66.9
    Isotope Atom Count4
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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