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    Chemistry

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    Also known as: 4-amino-6-((2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino)-1,2-dimethylquinolin-1-iumhydrogensulfate
    Molecular Formula
    C17H24N6O8S2
    Molecular Weight
    504.5  g/mol
    InChI Key
    GHBZCGPOPVCUHF-UHFFFAOYSA-N
    Quinapyramine Sulphate
    1 2D Structure

    Quinapyramine Sulphate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-N-(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)-1,2-dimethylquinolin-1-ium-4,6-diamine;hydrogen sulfate
    2.1.2 InChI
    InChI=1S/C17H20N6.2H2O4S/c1-10-7-14(18)13-9-12(5-6-15(13)22(10)3)20-16-8-11(2)23(4)17(19)21-16;2*1-5(2,3)4/h5-9,18H,1-4H3,(H2,19,20,21);2*(H2,1,2,3,4)
    2.1.3 InChI Key
    GHBZCGPOPVCUHF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C2C=C(C=CC2=[N+]1C)NC3=NC(=[N+](C(=C3)C)C)N)N.OS(=O)(=O)[O-].OS(=O)(=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4-amino-6-((2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino)-1,2-dimethylquinolin-1-iumhydrogensulfate

    2.3 Create Date
    2013-05-09
    3 Chemical and Physical Properties
    Molecular Weight 504.5 g/mol
    Molecular Formula C17H24N6O8S2
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count2
    Exact Mass504.10970409 g/mol
    Monoisotopic Mass504.10970409 g/mol
    Topological Polar Surface Area256 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity481
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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    24-Feb-2021
    24-Oct-2024
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