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Substance Name: 1H-Pyrazole-3-carboxylic acid, 4-(2-(5-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, potassium salt (1:4)
RN: 111211-43-9
InChIKey: YBIWSPFWGJWXAJ-WPWJTNPYSA-J

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C27-H22-Cl-N9-O15-S4.4K

Molecular Weight

  • 1028.5962
 
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Names and Synonyms

  • 1H-Pyrazole-3-carboxylic acid, 4-((5-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, tetrapotassium salt
  • 1H-Pyrazole-3-carboxylic acid, 4-(2-(5-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, potassium salt (1:4)

Registry Numbers

CAS Registry Number

  • 111211-43-9

System Generated Number

  • 0111211439

Molecular Formulas

Molecular Formula

  • C27-H22-Cl-N9-O15-S4.4K

Molecular Formula Fragments

  • C27-H22-Cl-N9-O15-S4
  • COMPONENT
  • K

Structure Descriptors

InChI

1S/C27H22ClN9O15S4.4K/c28-25-31-26(29-14-1-6-17(7-2-14)53(41,42)12-11-52-56(49,50)51)33-27(32-25)30-15-3-10-20(55(46,47)48)19(13-15)34-35-21-22(24(39)40)36-37(23(21)38)16-4-8-18(9-5-16)54(43,44)45;;;;/h1-10,13,21H,11-12H2,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,29,30,31,32,33);;;;/q;4*+1/p-4/b35-34+;;;;

InChIKey

YBIWSPFWGJWXAJ-WPWJTNPYSA-J

Smiles

C1(=NN(C(=O)C1/N=N/c1c(S(=O)(=O)[O-])ccc(c1)Nc1nc(nc(n1)Cl)Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-].[K+].[K+].[K+].[K+]