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Substance Name: Sodium 2-(4-(4-(4-(bis(2-cyanoethyl)amino)benzylidene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)-6-methylbenzothiazole-7-sulphonate)
RN: 27045-88-1
InChIKey: VHUULLZYYUPXHC-XDUZALLESA-M

Molecular Formula

  • C31-H26-N6-O4-S2.Na

Molecular Weight

  • 632.6985
 
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Names and Synonyms

Synonym

  • EINECS 248-186-4

Systematic Name

  • Sodium 2-(4-(4-(4-(bis(2-cyanoethyl)amino)benzylidene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)-6-methylbenzothiazole-7-sulphonate)

Registry Numbers

CAS Registry Number

  • 27045-88-1

System Generated Number

  • 0027045881

Molecular Formulas

Molecular Formula

  • C31-H26-N6-O4-S2.Na

Molecular Formula Fragments

  • C31-H26-N6-O4-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C31H26N6O4S2.Na/c1-20-5-14-27-28(29(20)43(39,40)41)42-30(34-27)23-8-12-25(13-9-23)37-31(38)26(21(2)35-37)19-22-6-10-24(11-7-22)36(17-3-15-32)18-4-16-33;/h5-14,19H,3-4,17-18H2,1-2H3,(H,39,40,41);/q;+1/p-1/b26-19-;

InChIKey

VHUULLZYYUPXHC-XDUZALLESA-M

Smiles

Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c3ccc(cc3)N4C(=O)/C(=C\c5ccc(cc5)N(CCC#N)CCC#N)/C(=N4)C.[Na+]