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Substance Name: Trisodium 4-((4-chloro-6-((3-((2-(sulphonatooxy)ethyl)sulphonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl)azo)benzenesulphonate
RN: 84000-62-4
InChIKey: XZLLBKAMQLLLGF-FEISSGSOSA-K

Molecular Formula

  • C27-H24-Cl-N9-O13-S4.3Na

Molecular Weight

  • 912.1999
 
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Names and Synonyms

Synonym

  • EINECS 281-617-4

Systematic Name

  • Trisodium 4-((4-chloro-6-((3-((2-(sulphonatooxy)ethyl)sulphonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl)azo)benzenesulphonate

Registry Numbers

CAS Registry Number

  • 84000-62-4

System Generated Number

  • 0084000624

Molecular Formulas

Molecular Formula

  • C27-H24-Cl-N9-O13-S4.3Na

Molecular Formula Fragments

  • C27-H24-Cl-N9-O13-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C27H24ClN9O13S4.3Na/c1-15-23(24(38)37(36-15)18-6-8-19(9-7-18)52(41,42)43)35-34-21-14-17(5-10-22(21)53(44,45)46)30-27-32-25(28)31-26(33-27)29-16-3-2-4-20(13-16)51(39,40)12-11-50-54(47,48)49;;;/h2-10,13-14,23H,11-12H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,29,30,31,32,33);;;/q;3*+1/p-3/b35-34+;;;

InChIKey

XZLLBKAMQLLLGF-FEISSGSOSA-K

Smiles

CC1=NN(C(=O)C1/N=N/c2cc(ccc2S(=O)(=O)[O-])Nc3nc(nc(n3)Cl)Nc4cccc(c4)S(=O)(=O)CCOS(=O)(=O)[O-])c5ccc(cc5)S(=O)(=O)[O-].[Na+].[Na+].[Na+]