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Suanfarma Suanfarma

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    Technical details about Indigo Carmine, learn more about the structure, uses, toxicity, action, side effects and more

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    Indigo Carmine

    APIs // Active Pharmaceutical Ingredients

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    2D Structure
    1. Also known as:
    Molecular Formula
    C16H8N2Na2O8S2
    Molecular Weight
    466.4  g/mol
    InChI Key
    KHLVKKOJDHCJMG-QDBORUFSSA-L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
    2.1.2 InChI
    InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
    2.1.3 InChI Key
    KHLVKKOJDHCJMG-QDBORUFSSA-L
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+]
    2.1.5 Isomeric SMILES
    C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])/N2.[Na+].[Na+]
    2.2 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 466.4 g/mol
    Molecular Formula C16H8N2Na2O8S2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count0
    Exact Mass465.95174613 g/mol
    Monoisotopic Mass465.95174613 g/mol
    Topological Polar Surface Area189 A^2
    Heavy Atom Count30
    Formal Charge0
    Complexity855
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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