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Substance Name: 2-(4-((1-(((2-Methoxy-5-sulphophenyl)amino)carbonyl)-2-oxopropyl)azo)phenyl)-6-methylbenzothiazole-7-sulphonic acid, sodium salt, compound with 1,1',1''-nitrilotris(propan-2-ol)
RN: 85392-18-3
InChIKey: WHCWECLYBXCJOF-IAXIIBAVSA-L

Molecular Formula

  • C25-H22-N4-O9-S3.C9-H21-N-O3.x-Na

Molecular Weight

  • 853.8989
 
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Names and Synonyms

Synonym

  • EINECS 286-876-7

Systematic Name

  • 2-(4-((1-(((2-Methoxy-5-sulphophenyl)amino)carbonyl)-2-oxopropyl)azo)phenyl)-6-methylbenzothiazole-7-sulphonic acid, sodium salt, compound with 1,1',1''-nitrilotris(propan-2-ol)

Registry Numbers

CAS Registry Number

  • 85392-18-3

System Generated Number

  • 0085392183

Molecular Formulas

Molecular Formula

  • C25-H22-N4-O9-S3.C9-H21-N-O3.x-Na

Molecular Formula Fragments

  • C25-H22-N4-O9-S3
  • C9-H21-N-O3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C25H22N4O9S3.C9H21NO3.2Na/c1-13-4-10-18-22(23(13)41(35,36)37)39-25(27-18)15-5-7-16(8-6-15)28-29-21(14(2)30)24(31)26-19-12-17(40(32,33)34)9-11-20(19)38-3;1-7(11)4-10(5-8(2)12)6-9(3)13;;/h4-12,21H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37);7-9,11-13H,4-6H2,1-3H3;;/q;;2*+1/p-2/b29-28+;;;

InChIKey

WHCWECLYBXCJOF-IAXIIBAVSA-L

Smiles

Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c3ccc(cc3)/N=N/C(C(=O)C)C(=O)Nc4cc(ccc4OC)S(=O)(=O)[O-].CC(CN(CC(C)O)CC(C)O)O.[Na+].[Na+]