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Substance Name: 1H-Pyrazole-3-carboxylic acid, 1-(4-((4-(bis(2-((2-chloroethyl)sulfonyl)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)-4,5-dihydro-5-oxo-4-(2-(2-sulfophenyl)diazenyl)-, sodium salt (1:?)
RN: 114492-67-0
InChIKey: ISAIBYTZDHYGLX-ZRCOUJIOSA-K

Molecular Formula

  • C27-H28-Cl3-N9-O13-S4.x-Na

Molecular Weight

  • 987.1375
 
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Names and Synonyms

Synonym

  • 1H-Pyrazole-3-carboxylic acid, 1-(4-((4-(bis(2-((2-chloroethyl)sulfonyl)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)-4,5-dihydro-5-oxo-4-((2-sulfophenyl)azo)-, sodium salt

Systematic Names

  • 1H-Pyrazole-3-carboxylic acid, 1-(4-((4-(bis(2-((2-chloroethyl)sulfonyl)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)-4,5-dihydro-5-oxo-4-((2-sulfophenyl)azo)-, sodium salt
  • 1H-Pyrazole-3-carboxylic acid, 1-(4-((4-(bis(2-((2-chloroethyl)sulfonyl)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)-4,5-dihydro-5-oxo-4-(2-(2-sulfophenyl)diazenyl)-, sodium salt (1:?)

Registry Numbers

CAS Registry Number

  • 114492-67-0

System Generated Number

  • 0114492670

Molecular Formulas

Molecular Formula

  • C27-H28-Cl3-N9-O13-S4.x-Na

Molecular Formula Fragments

  • C27-H28-Cl3-N9-O13-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C27H28Cl3N9O13S4.3Na/c28-7-11-53(43,44)13-9-38(10-14-54(45,46)12-8-29)27-33-25(30)32-26(34-27)31-16-5-6-18(20(15-16)56(50,51)52)39-23(40)21(22(37-39)24(41)42)36-35-17-3-1-2-4-19(17)55(47,48)49;;;/h1-6,15,21H,7-14H2,(H,41,42)(H,47,48,49)(H,50,51,52)(H,31,32,33,34);;;/q;3*+1/p-3/b36-35+;;;

InChIKey

ISAIBYTZDHYGLX-ZRCOUJIOSA-K

Smiles

N1(N=C(C(C1=O)/N=N/c1c(S(=O)(=O)[O-])cccc1)C(=O)[O-])c1c(S(=O)(=O)[O-])cc(Nc2nc(nc(n2)Cl)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)cc1.[Na+].[Na+].[Na+]