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Substance Name: Benzoic acid, 2-(2-(1-(((4'-((2-(2-(4-(acetylamino)-2-carboxyphenyl)diazenyl)-1,3-dioxobutyl)amino)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)amino)carbonyl)-2-oxopropyl)diazenyl)-5-((((4-sulfophenyl)amino)carbonyl)amino)-, sodium salt (1:3)
RN: 104744-49-2
InChIKey: XFPDJDWDAYFSSF-SLOOSQDKSA-K

Molecular Formula

  • C45-H41-N9-O13-S.3Na

Molecular Weight

  • 1013.88
 
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Names and Synonyms

Synonym

  • Azo dye

Systematic Names

  • Benzoic acid, 2-((1-(((4'-((2-((4-(acetylamino)-2-carboxyphenyl)azo)-1,3-dioxobutyl)amino)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)amino)carbonyl)-2-oxopropyl)azo)-5-((((4-sulfop henyl)amino)carbonyl)amino)-, trisodium salt
  • Benzoic acid, 2-((1-(((4'-((2-((4-(acetylamino)-2-carboxyphenyl)azo)-1,3-dioxobutyl)amino)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)amino)carbonyl)-2-oxopropyl)azo)-5-((((4-sulfophenyl)amino)carbonyl)amino)-, trisodium salt
  • Benzoic acid, 2-(2-(1-(((4'-((2-(2-(4-(acetylamino)-2-carboxyphenyl)diazenyl)-1,3-dioxobutyl)amino)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)amino)carbonyl)-2-oxopropyl)diazenyl)-5-((((4-sulfophenyl)amino)carbonyl)amino)-, sodium salt (1:3)

Registry Numbers

CAS Registry Number

  • 104744-49-2

System Generated Number

  • 0104744492

Molecular Formulas

Molecular Formula

  • C45-H41-N9-O13-S.3Na

Molecular Formula Fragments

  • C45-H41-N9-O13-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

InChI=1S/C45H41N9O13S.3Na/c1-22-18-27(6-14-35(22)49-41(58)39(24(3)55)53-51-37-16-10-30(46-26(5)57)20-33(37)43(60)61)28-7-15-36(23(2)19-28)50-42(59)40(25(4)56)54-52-38-17-11-31(21-34(38)44(62)63)48-45(64)47-29-8-12-32(13-9-29)68(65,66)67;;;/h6-21,39-40H,1-5H3,(H,46,57)(H,49,58)(H,50,59)(H,60,61)(H,62,63)(H2,47,48,64)(H,65,66,67);;;/q;3*+1/p-3/b53-51+,54-52+;;;

InChIKey

XFPDJDWDAYFSSF-SLOOSQDKSA-K

Smiles

[Na+].[Na+].[Na+].CC(=O)Nc1ccc(\N=N\C(C(=O)C)C(=O)Nc2ccc(cc2C)c3ccc(NC(=O)C(\N=N\c4ccc(NC(=O)Nc5ccc(cc5)S(=O)(=O)[O-])cc4C(=O)[O-])C(=O)C)c(C)c3)c(c1)C(=O)[O-]