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  • [Synonyms]
    LS-132923
    19083-77-3
    Pyridinium, 3,3'-(terephthaloylbis(imino(3-methyl-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight957.08032 [g/mol]
    Molecular FormulaC50H48N6O10S2
    H-Bond Donor4
    H-Bond Acceptor10
    Rotatable Bond Count8
    Tautomer Count28
    Exact Mass956.287333
    MonoIsotopic Mass956.287333
    Topological Polar Surface Area239
    Heavy Atom Count68
    Formal Charge0
    Complexity1170
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count3

    [ Descriptors Computed from Structure]
    IUPAC Name: N,
    N'-bis[2-methyl-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-
    1,4-dicarboxamide; 4-methylbenzenesulfonate; 4-methylbenzenesulfonate
    Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C=CC(=C1)C
    (=O)NC2=C[N+](=CC=C2)C)NC(=O)C3=CC=C(C=C3)C(=O)NC4=C(C=C(C=C4)C(=O)NC5=C
    [N+](=CC=C5)C)C
    InChI: InChI=1/C36H32N6O4.2C7H8O3S/c1-23-19-27(35(45)37-29-7-5-17-41(3)21-29)
    13-15-31(23)39-33(43)25-9-11-26(12-10-25)34(44)40-32-16-14-28(20-24(32)
    2)36(46)38-30-8-6-18-42(4)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,
    1-4H3,(H2-2,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,
    10)/fC36H34N6O4.2C7H7O3S/h37-40H;;/q+2;2*-1



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