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Substance Name: Benzenesulfonic acid, 2-((5-amino-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl)azo)-, 1,1'-((1-methylethylidene)di-4,1-phenylene) ester, sodium salt, compd. with 2,2',2''-(nitrilotris(2,1-ethanediyloxy))tris(ethanol)
RN: 85188-07-4
InChIKey: WKHNJIJOXYWWJY-KSNCYXERSA-N

Molecular Formula

  • C47-H42-N10-O12-S4.x-C12-H27-N-O6.x-Na

Molecular Weight

  • 1371.5071
 
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Names and Synonyms

Synonym

  • EINECS 286-198-1

Systematic Name

  • Benzenesulfonic acid, 2-((5-amino-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl)azo)-, 1,1'-((1-methylethylidene)di-4,1-phenylene) ester, sodium salt, compd. with 2,2',2''-(nitrilotris(2,1-ethanediyloxy))tris(ethanol)

Registry Numbers

CAS Registry Number

  • 85188-07-4

System Generated Number

  • 0085188074

Molecular Formulas

Molecular Formula

  • C47-H42-N10-O12-S4.x-C12-H27-N-O6.x-Na

Molecular Formula Fragments

  • C12-H27-N-O6
  • C47-H42-N10-O12-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C47H42N10O12S4.C12H27NO6.Na/c1-29-43(45(48)56(54-29)33-11-9-13-37(27-33)70(58,59)60)52-50-39-15-5-7-17-41(39)72(64,65)68-35-23-19-31(20-24-35)47(3,4)32-21-25-36(26-22-32)69-73(66,67)42-18-8-6-16-40(42)51-53-44-30(2)55-57(46(44)49)34-12-10-14-38(28-34)71(61,62)63;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;/h5-28H,48-49H2,1-4H3,(H,58,59,60)(H,61,62,63);14-16H,1-12H2;/q;;+1/b52-50+,53-51+;;

InChIKey

WKHNJIJOXYWWJY-KSNCYXERSA-N

Smiles

[Na+].Cc1nn(c(N)c1N=Nc2ccccc2S(=O)(=O)Oc3ccc(cc3)C(C)(C)c4ccc(OS(=O)(=O)c5ccccc5N=Nc6c(C)nn(c6N)c7cccc(c7)S(=O)(=O)O)cc4)c8cccc(c8)S(=O)(=O)O.OCCOCCN(CCOCCO)CCOCCO