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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1-methyl-2-(4-(amino(hexyloxycarbonylimino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxylic acid ethyl ester
    Molecular Formula
    C26H33N5O4
    Molecular Weight
    479.6  g/mol
    InChI Key
    VHQNKPIHNBKDDL-UHFFFAOYSA-N
    CAS 1408238-36-7
    1 2D Structure

    CAS 1408238-36-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C26H33N5O4/c1-4-6-7-8-15-35-26(33)30-24(27)18-9-12-20(13-10-18)28-17-23-29-21-16-19(25(32)34-5-2)11-14-22(21)31(23)3/h9-14,16,28H,4-8,15,17H2,1-3H3,(H2,27,30,33)
    2.1.3 InChI Key
    VHQNKPIHNBKDDL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)OCC)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1-methyl-2-(4-(amino(hexyloxycarbonylimino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxylic Acid Ethyl Ester

    2.3 Create Date
    2015-07-11
    3 Chemical and Physical Properties
    Molecular Weight 479.6 g/mol
    Molecular Formula C26H33N5O4
    XLogP35.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count13
    Exact Mass479.25325455 g/mol
    Monoisotopic Mass479.25325455 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity710
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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