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Substance Name: Trisodium 4,5-dihydro-4-((4-(6-methyl(2,6'-bibenzothiazol)-2'-yl)-2-sulphonatophenyl)azo)-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazole-3-carboxylate
RN: 85631-91-0
InChIKey: HRLVKRDNPLVQQM-FEISSGSOSA-K

Molecular Formula

  • C31-H20-N6-O9-S4.3Na

Molecular Weight

  • 814.7423
 
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Names and Synonyms

Synonym

  • EINECS 288-041-2

Systematic Name

  • Trisodium 4,5-dihydro-4-((4-(6-methyl(2,6'-bibenzothiazol)-2'-yl)-2-sulphonatophenyl)azo)-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazole-3-carboxylate

Registry Numbers

CAS Registry Number

  • 85631-91-0

System Generated Number

  • 0085631910

Molecular Formulas

Molecular Formula

  • C31-H20-N6-O9-S4.3Na

Molecular Formula Fragments

  • C31-H20-N6-O9-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C31H20N6O9S4.3Na/c1-15-2-9-20-23(12-15)47-28(32-20)16-3-10-21-24(13-16)48-29(33-21)17-4-11-22(25(14-17)50(44,45)46)34-35-26-27(31(39)40)36-37(30(26)38)18-5-7-19(8-6-18)49(41,42)43;;;/h2-14,26H,1H3,(H,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3/b35-34+;;;

InChIKey

HRLVKRDNPLVQQM-FEISSGSOSA-K

Smiles

C1(=NN(C(=O)C1/N=N/c1c(S(=O)(=O)[O-])cc(c2nc3c(s2)cc(c2nc4c(s2)cc(cc4)C)cc3)cc1)c1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-].[Na+].[Na+].[Na+]