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Substance Name: 4-((5-((5-Chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulphophenyl)azo)-1-(2,5-disulphophenyl)-4,5-dihydro-5-oxo-1H-pyrazole-3-carboxylic acid, sodium salt
RN: 83399-93-3
InChIKey: KIIXPAIWMJQRPR-JSQOADTBSA-J

Molecular Formula

  • C21-H15-Cl-F-N7-O12-S3.x-Na

Molecular Weight

  • 795.9639
 
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Names and Synonyms

Synonym

  • EINECS 280-406-4

Systematic Names

  • 1H-Pyrazole-3-carboxylic acid, 4-((5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-, sodium salt
  • 4-((5-((5-Chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulphophenyl)azo)-1-(2,5-disulphophenyl)-4,5-dihydro-5-oxo-1H-pyrazole-3-carboxylic acid, sodium salt

Registry Numbers

CAS Registry Number

  • 83399-93-3

System Generated Number

  • 0083399933

Molecular Formulas

Molecular Formula

  • C21-H15-Cl-F-N7-O12-S3.x-Na

Molecular Formula Fragments

  • C21-H15-Cl-F-N7-O12-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H15ClFN7O12S3.4Na/c1-8-15(22)18(26-21(23)24-8)25-9-2-4-13(44(37,38)39)11(6-9)27-28-16-17(20(32)33)29-30(19(16)31)12-7-10(43(34,35)36)3-5-14(12)45(40,41)42;;;;/h2-7,16H,1H3,(H,32,33)(H,24,25,26)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b28-27+;;;;

InChIKey

KIIXPAIWMJQRPR-JSQOADTBSA-J

Smiles

Cc1c(c(nc(n1)F)Nc2ccc(c(c2)/N=N/C3C(=NN(C3=O)c4cc(ccc4S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+].[Na+]