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Substance Name: 1H-Pyrazole-3-carboxylic acid, 4,4'-(carbonylbis(imino(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)-2,1-diazenediyl))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:6)
RN: 70900-42-4
InChIKey: AAEHZZCRKUWBEY-AJHXDQNSSA-H

Molecular Formula

  • C51-H36-Cl2-N20-O25-S6.6Na

Molecular Weight

  • 1724.16
 
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Names and Synonyms

Synonym

  • EINECS 275-010-3

Systematic Names

  • 1H-Pyrazole-3-carboxylic acid, 4,4'-(carbonylbis(imino(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)-2,1-diazenediyl))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:6)
  • 1H-Pyrazole-3-carboxylic acid, 4,4'-(carbonylbis(imino(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, hexasodium salt

Registry Numbers

CAS Registry Number

  • 70900-42-4

System Generated Number

  • 0070900424

Molecular Formulas

Molecular Formula

  • C51-H36-Cl2-N20-O25-S6.6Na

Molecular Formula Fragments

  • C51-H36-Cl2-N20-O25-S6
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C51H36Cl2N20O25S6.6Na/c52-45-60-47(54-21-3-15-33(101(87,88)89)31(17-21)66-68-37-39(43(76)77)70-72(41(37)74)25-5-9-27(10-6-25)99(81,82)83)64-49(62-45)56-23-1-13-29(35(19-23)103(93,94)95)58-51(80)59-30-14-2-24(20-36(30)104(96,97)98)57-50-63-46(53)61-48(65-50)55-22-4-16-34(102(90,91)92)32(18-22)67-69-38-40(44(78)79)71-73(42(38)75)26-7-11-28(12-8-26)100(84,85)86;;;;;;/h1-20,37-38H,(H,76,77)(H,78,79)(H2,58,59,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,54,56,60,62,64)(H2,55,57,61,63,65);;;;;;/q;6*+1/p-6/b68-66+,69-67+;;;;;;

InChIKey

AAEHZZCRKUWBEY-AJHXDQNSSA-H

Smiles

c1c(c(ccc1Nc1nc(nc(Nc2ccc(c(\N=N\[C@@H]3C(=O)N(N=C3C(O)=O)c3ccc(cc3)S([O-])(=O)=O)c2)S(=O)(=O)[O-])n1)Cl)NC(Nc1ccc(cc1S([O-])(=O)=O)Nc1nc(nc(Nc2ccc(S([O-])(=O)=O)c(\N=N\[C@@H]3C(N(N=C3C(O)=O)c3ccc(cc3)S([O-])(=O)=O)=O)c2)n1)Cl)=O)S([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]