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    Chemistry

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    Also known as:
    Molecular Formula
    C29H36N2O9-2
    Molecular Weight
    556.6  g/mol
    InChI Key
    BOHZBFAHOBOJOS-ZMBIFBSDSA-L
    Ivabradine Oxalate
    1 2D Structure

    Ivabradine Oxalate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;oxalate
    2.1.2 InChI
    InChI=1S/C27H36N2O5.C2H2O4/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;3-1(4)2(5)6/h12-14,16,21H,6-11,15,17H2,1-5H3;(H,3,4)(H,5,6)/p-2/t21-;/m1./s1
    2.1.3 InChI Key
    BOHZBFAHOBOJOS-ZMBIFBSDSA-L
    2.1.4 Canonical SMILES
    CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC.C(=O)(C(=O)[O-])[O-]
    2.1.5 Isomeric SMILES
    CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC.C(=O)(C(=O)[O-])[O-]
    2.2 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 556.6 g/mol
    Molecular Formula C29H36N2O9-2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count10
    Exact Mass556.24208073 g/mol
    Monoisotopic Mass556.24208073 g/mol
    Topological Polar Surface Area141 Ų
    Heavy Atom Count40
    Formal Charge-2
    Complexity724
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    API Reference Price

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    03-Mar-2021
    19-Sep-2024
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