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  • 1-[4-(3-methyltriazol-3-ium-1-yl)phenyl]-3-[4-[[4-(3-methyltriazol-3-
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]

    [Structure]
    1-[4-(3-methyltriazol-3-ium-1-yl)phenyl]-3-[4-[[4-(3-methyltriazol-3-

    [ Properties Computed from Structure]
    Molecular Weight510.55044 [g/mol]
    Molecular FormulaC26H26N10O2+2
    H-Bond Donor4
    H-Bond Acceptor6
    Rotatable Bond Count6
    Tautomer Count6
    Exact Mass510.22402
    MonoIsotopic Mass510.22402
    Topological Polar Surface Area126
    Heavy Atom Count38
    Formal Charge2
    Complexity714
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 1-[4-(3-methyltriazol-3-ium-1-yl)phenyl]-3-[4-[[4-(3-methyltriazol-3-
    ium-1-yl)phenyl]carbamoylamino]phenyl]urea
    Canonical SMILES: C[N+]1=NN(C=C1)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)N5C=
    C[N+](=N5)C
    InChI: InChI=1/C26H24N10O2/c1-33-15-17-35(31-33)23-11-7-21(8-12-23)29-25(37)27-
    19-3-5-20(6-4-19)28-26(38)30-22-9-13-24(14-10-22)36-18-16-34(2)32-36/h3-
    18,31H,1-2H3,(H-,29,30,32,37,38)/p+2/fC26H26N10O2/h31h,27-30H/q+2

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