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您现在的位置：药品资讯网 > 专业资料首页 > 健康论文数据库 > C.I. Acid Violet 9,ACID VIOLET 9,EINECS 228-377-9,CI 45190,10213-95-3,

  • C.I. Acid Violet 9,ACID VIOLET 9,EINECS 228-377-9,CI 45190,10213-95-3,
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    C.I. Acid Violet 9
    ACID VIOLET 9
    EINECS 228-377-9
    CI 45190
    10213-95-3
    102323-69-3
    102980-92-7
    6252-76-2
    67577-85-9
    9-(2-Carboxyphenyl)-3-((2-methylphenyl)amino)-6-((2-methyl-4-sulf- ophenyl)amino)xanthylium, hydroxide, inner salt, monosodium salt

    [Structure]
    C.I. Acid Violet 9,ACID VIOLET 9,EINECS 228-377-9,CI 45190,10213-95-3,

    [ Properties Computed from Structure]
    Molecular Weight612.62687 [g/mol]
    Molecular FormulaC34H25N2NaO6S
    H-Bond Donor2
    H-Bond Acceptor8
    Rotatable Bond Count5
    Tautomer Count2
    Exact Mass612.133102
    MonoIsotopic Mass612.133102
    Topological Polar Surface Area128
    Heavy Atom Count44
    Formal Charge0
    Complexity1280
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count2

    [ Descriptors Computed from Structure]
    IUPAC Name: sodium
    4-[[9-(2-carboxyphenyl)-6-[(2-methylphenyl)amino]xanthen-3-ylidene]
    amino]-3-methylbenzenesulfonate
    Canonical SMILES: CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=NC5=C(C=C(C=C5)S(=O)(=O)[O-])C)C=
    C4O3)C6=CC=CC=C6C(=O)O.[Na+]
    InChI: InChI=1/C34H26N2O6S.Na/c1-20-7-3-6-10-29(20)35-22-11-14-27-31(18-22)42-
    32-19-23(36-30-16-13-24(17-21(30)2)43(39,
    40)41)12-15-28(32)33(27)25-8-4-5-9-26(25)34(37)38;/h3-19,35H,1-2H3,(H,
    37,38)(H,39,40,41);/q;+1/p-1/b36-23+;/fC34H25N2O6S.Na/h37H;/q-1;m

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