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Substance Name: Cuprate(4-), (3-((8-((4-(bis(2-((2-chloroethyl)sulfonyl)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-4-hydroxy-1,5-naphthalenedisulfonato(6-))-, tetrasodium
RN: 94021-49-5
InChIKey: LOCSHDIDZXRTBA-BYVPDBMWSA-H

Molecular Formula

  • C31-H24-Cl3-Cu-N7-O18-S6.4Na

Molecular Weight

  • 1236.8226
 
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Names and Synonyms

Synonym

  • EINECS 301-443-5

Systematic Name

  • Cuprate(4-), (3-((8-((4-(bis(2-((2-chloroethyl)sulfonyl)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-4-hydroxy-1,5-naphthalenedisulfonato(6-))-, tetrasodium

Registry Numbers

CAS Registry Number

  • 94021-49-5

System Generated Number

  • 0094021495

Molecular Formulas

Molecular Formula

  • C31-H24-Cl3-Cu-N7-O18-S6.4Na

Molecular Formula Fragments

  • C31-H24-Cl3-Cu-N7-O18-S6
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C31H30Cl3N7O18S6.Cu.4Na/c32-4-8-60(44,45)10-6-41(7-11-61(46,47)9-5-33)31-37-29(34)36-30(38-31)35-19-14-17(62(48,49)50)12-16-13-23(65(57,58)59)26(28(43)24(16)19)40-39-20-15-22(64(54,55)56)18-2-1-3-21(63(51,52)53)25(18)27(20)42;;;;;/h1-3,12-15,42-43H,4-11H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,35,36,37,38);;;;;/q;+2;4*+1/p-6/b40-39+;;;;;

InChIKey

LOCSHDIDZXRTBA-BYVPDBMWSA-H

Smiles

c1cc2c3cc\4c5c2c(c1)S(=O)(=O)O[Cu-4]67(O5)(Oc8c9c(cc(cc9Nc1nc(nc(n1)Cl)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)S(=O)(=O)O6)cc(c8/N=N4)S(=O)(=O)O7)OS3(=O)=O.[Na+].[Na+].[Na+].[Na+]