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    (1R,2R)-2-amino42-3-6-(4nitrophenyl)-1-phenylhex-5-yn-1olhydrochloride manufacturers and suppliers on PharmaCompass

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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 1628836-08-7
    Molecular Formula
    C18H19ClN2O3
    Molecular Weight
    346.8  g/mol
    InChI Key
    DQQDOIRBXSOVJT-JAXOOIEVSA-N
    (1R,2R)-2-amino42-3-6-(4nitrophenyl)-1-phenylhex-5-yn-1olhydrochloride
    1 2D Structure

    (1R,2R)-2-amino42-3-6-(4nitrophenyl)-1-phenylhex-5-yn-1olhydrochloride

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R)-2-amino-6-(4-nitrophenyl)-1-phenylhex-5-yn-1-ol;hydrochloride
    2.1.2 InChI
    InChI=1S/C18H18N2O3.ClH/c19-17(18(21)15-7-2-1-3-8-15)9-5-4-6-14-10-12-16(13-11-14)20(22)23;/h1-3,7-8,10-13,17-18,21H,5,9,19H2;1H/t17-,18-;/m1./s1
    2.1.3 InChI Key
    DQQDOIRBXSOVJT-JAXOOIEVSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(C(CCC#CC2=CC=C(C=C2)[N+](=O)[O-])N)O.Cl
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)[C@H]([C@@H](CCC#CC2=CC=C(C=C2)[N+](=O)[O-])N)O.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1628836-08-7

    2.3 Create Date
    2014-12-31
    3 Chemical and Physical Properties
    Molecular Weight 346.8 g/mol
    Molecular Formula C18H19ClN2O3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area92.1
    Heavy Atom Count24
    Formal Charge0
    Complexity434
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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