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Substance Name: 1,4-Benzenedisulfonic acid, 2-(2-(6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-5-methyl-, sodium salt (1:3)
RN: 72829-28-8
InChIKey: BEHMXDLGOLJPEM-IAXIIBAVSA-K

Molecular Formula

  • C21-H14-Cl-F2-N5-O10-S3.3Na

Molecular Weight

  • 731.96
 
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Names and Synonyms

Synonyms

  • 1,4-Benzenedisulfonic acid, 2-((6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-5-methyl-, trisodium salt
  • EINECS 276-915-6

Systematic Names

  • 1,4-Benzenedisulfonic acid, 2-((6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-5-methyl-, trisodium salt
  • 1,4-Benzenedisulfonic acid, 2-(2-(6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-5-methyl-, sodium salt (1:3)
  • Trisodium 2-((6-((5-chloro-2,6-difluoropyrimidin-4-yl)amino)-1-hydroxy-3-sulphonato-2-naphthyl)azo)toluene-2,5-disulphonate

Registry Numbers

CAS Registry Number

  • 72829-28-8

System Generated Number

  • 0072829288

Molecular Formulas

Molecular Formula

  • C21-H14-Cl-F2-N5-O10-S3.3Na

Molecular Formula Fragments

  • C21-H14-Cl-F2-N5-O10-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H14ClF2N5O10S3.3Na/c1-8-4-14(41(34,35)36)12(7-13(8)40(31,32)33)28-29-17-15(42(37,38)39)6-9-5-10(2-3-11(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20;;;/h2-7,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b29-28+;;;

InChIKey

BEHMXDLGOLJPEM-IAXIIBAVSA-K

Smiles

[Na+].[Na+].[Na+].c1(c(cc(c(c1)C)S(=O)(=O)[O-])\N=N\c1c(c2ccc(cc2cc1S(=O)(=O)[O-])Nc1nc(nc(c1Cl)F)F)O)S(=O)(=O)[O-]