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Substance Name: EINECS 280-031-6
RN: 82799-31-3
InChIKey: TUHCQZINWJBMQW-SSXBCGQJSA-H

Molecular Formula

  • C52-H46-N14-O18-S6.6Na

Molecular Weight

  • 1479.304
 
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Names and Synonyms

Results Name

  • EINECS 280-031-6

Synonym

  • EINECS 280-031-6

Systematic Name

  • Hexasodium 2,2'-(vinylenebis((3-sulphonato-4,1-phenylene)imino(6-((2-cyanoethyl)(phenylmethyl)amino)-1,3,5-triazine-4,2-diyl)imino))bis(benzene-1,4-disulphonate)

Registry Numbers

CAS Registry Number

  • 82799-31-3

System Generated Number

  • 0082799313

Molecular Formulas

Molecular Formula

  • C52-H46-N14-O18-S6.6Na

Molecular Formula Fragments

  • C52-H46-N14-O18-S6
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C52H46N14O18S6.6Na/c53-23-7-25-65(31-33-9-3-1-4-10-33)51-61-47(59-49(63-51)57-41-29-39(85(67,68)69)19-21-43(41)87(73,74)75)55-37-17-15-35(45(27-37)89(79,80)81)13-14-36-16-18-38(28-46(36)90(82,83)84)56-48-60-50(58-42-30-40(86(70,71)72)20-22-44(42)88(76,77)78)64-52(62-48)66(26-8-24-54)32-34-11-5-2-6-12-34;;;;;;/h1-6,9-22,27-30H,7-8,25-26,31-32H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,55,57,59,61,63)(H2,56,58,60,62,64);;;;;;/q;6*+1/p-6/b14-13+;;;;;;

InChIKey

TUHCQZINWJBMQW-SSXBCGQJSA-H

Smiles

c1ccc(cc1)CN(CCC#N)c2nc(nc(n2)Nc3cc(ccc3S(=O)(=O)[O-])S(=O)(=O)[O-])Nc4ccc(c(c4)S(=O)(=O)[O-])/C=C/c5ccc(cc5S(=O)(=O)[O-])Nc6nc(nc(n6)N(CCC#N)Cc7ccccc7)Nc8cc(ccc8S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]