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Substance Name: EINECS 301-403-7
RN: 94021-10-0
InChIKey: OLBBDIXXVROMAA-SJTGQFOWSA-K

Molecular Formula

  • C28-H30-Cl3-N9-O13-S4.3Na

Molecular Weight

  • 1001.1643
 
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Names and Synonyms

Results Name

  • EINECS 301-403-7

Synonym

  • EINECS 301-403-7

Systematic Name

  • Trisodium 1-(5-((4-(bis(2-((2-chloroethyl)sulphonyl)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-2-methyl-3-sulphonatophenyl)-4,5-dihydro-5-oxo-4-((2-sulphonatophenyl)azo)-1H-pyrazole-3-carboxylate

Registry Numbers

CAS Registry Number

  • 94021-10-0

System Generated Number

  • 0094021100

Molecular Formulas

Molecular Formula

  • C28-H30-Cl3-N9-O13-S4.3Na

Molecular Formula Fragments

  • C28-H30-Cl3-N9-O13-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C28H30Cl3N9O13S4.3Na/c1-16-19(40-24(41)22(23(38-40)25(42)43)37-36-18-4-2-3-5-20(18)56(48,49)50)14-17(15-21(16)57(51,52)53)32-27-33-26(31)34-28(35-27)39(8-12-54(44,45)10-6-29)9-13-55(46,47)11-7-30;;;/h2-5,14-15,22H,6-13H2,1H3,(H,42,43)(H,48,49,50)(H,51,52,53)(H,32,33,34,35);;;/q;3*+1/p-3/b37-36+;;;

InChIKey

OLBBDIXXVROMAA-SJTGQFOWSA-K

Smiles

N1(N=C(C(C1=O)/N=N/c1c(S(=O)(=O)[O-])cccc1)C(=O)[O-])c1c(c(S(=O)(=O)[O-])cc(c1)Nc1nc(nc(n1)Cl)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)C.[Na+].[Na+].[Na+]