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Substance Name: C.I. Direct Blue 31, trisodium salt (8CI)
RN: 5442-09-1
InChIKey: QGYWSPFTRKORPY-BOXWNSCSSA-K

Molecular Formula

  • C34-H26-N4-O12-S3.3Na

Molecular Weight

  • 844.74
 
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Names and Synonyms

Synonyms

  • C.I. 23690
  • C.I. Direct Blue 31
  • Dianil Blue 2R
  • Direct Blue 2R
  • NSC 8678

Systematic Names

  • 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-((4'-((1-hydroxy-4-sulfo-2-naphthalenyl)azo)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)azo)-, trisodium salt (9CI)
  • C.I. Direct Blue 31, trisodium salt (8CI)

Registry Numbers

CAS Registry Number

  • 5442-09-1

Other Registry Number

  • 4198-21-4

System Generated Number

  • 0005442091

Molecular Formulas

Molecular Formula

  • C34-H26-N4-O12-S3.3Na

Molecular Formula Fragments

  • C34-H26-N4-O12-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C34H26N4O12S3.3Na/c1-17-11-19(7-9-25(17)35-37-27-16-29(52(45,46)47)23-5-3-4-6-24(23)33(27)40)20-8-10-26(18(2)12-20)36-38-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-28(39)31(21)34(32)41;;;/h3-16,39-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3/b37-35+,38-36+;;;

InChIKey

QGYWSPFTRKORPY-BOXWNSCSSA-K

Smiles

[Na+].[Na+].[Na+].c1c(c(c(c2c(cc(cc12)S(=O)(=O)[O-])O)O)\N=N\c1c(cc(cc1)c1cc(c(cc1)\N=N\c1c(c2ccccc2c(c1)S(=O)(=O)[O-])O)C)C)S(=O)(=O)[O-]