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Substance Name: Direct Black 21 trisodium
RN: 6739-62-4
InChIKey: QVYIFFPJPCUTHF-DTPVEEBPSA-K

Molecular Formula

  • C38-H28-N8-O13-S.3Na

Molecular Weight

  • 902.695
 
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Names and Synonyms

Results Name

  • Direct Black 21 trisodium

Synonyms

  • C.I. 30400
  • C.I. Direct Black 21, trisodium salt
  • EINECS 229-801-5

Systematic Names

  • Benzoic acid, 2-((2-amino-6-((4'-((3-carboxy-4-hydroxyphenyl)azo)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)azo)-5-hydroxy-7-sulfo-1-naphthalenyl)azo)-5-nitro-, trisodium salt
  • Benzoic acid, 2-(2-(2-amino-6-(2-(4'-(2-(3-carboxy-4-hydroxyphenyl)diazenyl)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)diazenyl)-5-hydroxy-7-sulfo-1-naphthalenyl)diazenyl)-5-nitro-, sodium salt (1:3)
  • C.I. Direct Black 91
  • Trisodium 2-((2-amino-6-((4'-((3-carboxylato-4-hydroxyphenyl)azo)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)azo)-5-hydroxy-7-sulphonato-1-naphthyl)azo)-5-nitrobenzoate

Registry Numbers

CAS Registry Number

  • 6739-62-4

Other Registry Number

  • 59537-45-0

System Generated Number

  • 0006739624

Molecular Formulas

Molecular Formula

  • C38-H28-N8-O13-S.3Na

Molecular Formula Fragments

  • C38-H28-N8-O13-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C38H28N8O13S.3Na/c1-58-31-13-18(3-9-28(31)42-40-20-5-12-30(47)25(15-20)38(51)52)19-4-10-29(32(14-19)59-2)43-45-35-33(60(55,56)57)17-23-22(36(35)48)7-8-26(39)34(23)44-41-27-11-6-21(46(53)54)16-24(27)37(49)50;;;/h3-17,47-48H,39H2,1-2H3,(H,49,50)(H,51,52)(H,55,56,57);;;/q;3*+1/p-3/b42-40+,44-41+,45-43+;;;

InChIKey

QVYIFFPJPCUTHF-DTPVEEBPSA-K

Smiles

c1(S(=O)(=O)[O-])c(\N=N\c2c(cc(c3cc(OC)c(\N=N\c4cc(C(=O)[O-])c(cc4)O)cc3)cc2)OC)c(O)c2c(c1)c(\N=N\c1c(cc([N+]([O-])=O)cc1)C(=O)[O-])c(N)cc2.[Na+].[Na+].[Na+]