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Substance Name: Benzoic acid, 2-((2-amino-5-hydroxy-6-((4'-((1-hydroxy-8-(((4-methylphenyl)sulfonyl)amino)-3,6-disulfo-2-naphthalenyl)azo)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)azo)-7-sulfo-1-naphthalenyl)azo)-5-nitro-, trisodium salt
RN: 75522-94-0
InChIKey: XFVPMHVERUTKNQ-AYOOLWNNSA-K

Molecular Formula

  • C48-H37-N9-O19-S4.3Na

Molecular Weight

  • 1238.0746
 
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Names and Synonyms

Synonym

  • EINECS 278-236-0

Systematic Name

  • Benzoic acid, 2-((2-amino-5-hydroxy-6-((4'-((1-hydroxy-8-(((4-methylphenyl)sulfonyl)amino)-3,6-disulfo-2-naphthalenyl)azo)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)azo)-7-sulfo-1-naphthalenyl)azo)-5-nitro-, trisodium salt

Registry Numbers

CAS Registry Number

  • 75522-94-0

System Generated Number

  • 0075522940

Molecular Formulas

Molecular Formula

  • C48-H37-N9-O19-S4.3Na

Molecular Formula Fragments

  • C48-H37-N9-O19-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C48H37N9O19S4.3Na/c1-23-4-9-28(10-5-23)77(64,65)56-37-21-29(78(66,67)68)16-26-19-40(79(69,70)71)45(47(59)42(26)37)55-52-36-14-7-25(18-39(36)76-3)24-6-13-35(38(17-24)75-2)51-54-44-41(80(72,73)74)22-31-30(46(44)58)11-12-33(49)43(31)53-50-34-15-8-27(57(62)63)20-32(34)48(60)61;;;/h4-22,56,58-59H,49H2,1-3H3,(H,60,61)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/q;3*+1/p-3/b53-50+,54-51+,55-52+;;;

InChIKey

XFVPMHVERUTKNQ-AYOOLWNNSA-K

Smiles

Cc1ccc(cc1)S(=O)(=O)Nc2cc(cc3c2c(c(c(c3)S(=O)(=O)O)/N=N/c4ccc(cc4OC)c5ccc(c(c5)OC)/N=N/c6c(cc7c(c6O)ccc(c7/N=N/c8ccc(cc8C(=O)[O-])[N+](=O)[O-])N)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]