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Substance Name: 2-((1-(((4'-(2-((4-Acetamido-2-carboxyphenyl)azo)acetoacetamido)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)amino)carbonyl)-2-oxopropyl)azo)-5-(((4-sulphoanilino)carbonyl)amino)benzoic acid, sodium salt
RN: 97337-85-4
InChIKey: XFPDJDWDAYFSSF-SLOOSQDKSA-K

Molecular Formula

  • C45-H41-N9-O13-S.x-Na

Molecular Weight

  • 1013.8812
 
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Names and Synonyms

Synonym

  • EINECS 306-579-9

Systematic Name

  • 2-((1-(((4'-(2-((4-Acetamido-2-carboxyphenyl)azo)acetoacetamido)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)amino)carbonyl)-2-oxopropyl)azo)-5-(((4-sulphoanilino)carbonyl)amino)benzoic acid, sodium salt

Registry Numbers

CAS Registry Number

  • 97337-85-4

System Generated Number

  • 0097337854

Molecular Formulas

Molecular Formula

  • C45-H41-N9-O13-S.x-Na

Molecular Formula Fragments

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

Structure Descriptors

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

S(=O)(=O)(c1ccc(NC(=O)Nc2cc(C(=O)[O-])c(/N=N/C(C(=O)Nc3c(cc(c4cc(c(NC(=O)C(/N=N/c5c(C(=O)[O-])cc(NC(=O)C)cc5)C(=O)C)cc4)C)cc3)C)C(=O)C)cc2)cc1)[O-].[Na+].[Na+].[Na+]