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Substance Name: Cuprate(4-), (2-(2-((2-(3-((4-chloro-6-(ethyl(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-(hydroxy-kappaO)-5-sulfophenyl)diazenyl-kappaN1)phenylmethyl)diazenyl-kappaN1)-4-sulfobenzoato(6-)-kappaO)-, sodium hydrogen (1:3:1)
RN: 1079350-81-4
InChIKey: TWMRCOFNLPFVNC-PTBAIPEQSA-J

Classification Code

  • TSCA Flag PMN (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C33-H24-Cl-Cu-N9-O15-S4.H.3Na

Molecular Weight

  • 1083.8415
 
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Names and Synonyms

  • Cuprate(4-), (2-(2-((2-(3-((4-chloro-6-(ethyl(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-(hydroxy-kappaO)-5-sulfophenyl)diazenyl-kappaN1)phenylmethyl)diazenyl-kappaN1)-4-sulfobenzoato(6-)-kappaO)-, sodium hydrogen (1:3:1)

Registry Numbers

CAS Registry Number

  • 1079350-81-4

System Generated Number

  • 1079350814

Structure Descriptors

InChI

1S/C33H29ClN9O15S4.Cu.3Na/c1-2-43(20-8-10-21(11-9-20)59(47,48)15-14-58-62(55,56)57)33-37-31(34)36-32(38-33)35-26-17-23(61(52,53)54)18-27(28(26)44)40-42-29(19-6-4-3-5-7-19)41-39-25-16-22(60(49,50)51)12-13-24(25)30(45)46;;;;/h3-13,16-18,44H,2,14-15H2,1H3,(H,45,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,35,36,37,38);;;;/q;4*+1/p-4/b41-39+,42-40+;;;;

InChIKey

TWMRCOFNLPFVNC-PTBAIPEQSA-J

Smiles

[Na+].[Na+].[Na+].CCN1c2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O[Cu-4]3456OC(=O)c7ccc(cc7N=NC3(N=Nc8cc(cc(Nc9nc(Cl)nc1n9)c8O4)S(=O)(=O)O5)c%10ccccc%10)S(=O)(=O)O6