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Substance Name: 2,7-Naphthalenedisulfonic acid, 5-((4-chloro-6-((2-((4-fluoro-6-((5-hydroxy-6-(2-(4-methoxy-2-sulfophenyl)diazenyl)-7-sulfo-2-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)-1-methylethyl)amino)-1,3,5-triazin-2-yl)amino)-3-(2-(4-(ethenylsulfonyl)phenyl)diazenyl)-4-hydroxy-, sodium salt (1:?)
RN: 168113-78-8
InChIKey: QGCWXLKGEIAZJB-YQVCDLSSSA-N

Classification Code

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

Molecular Formula

  • C44-H36-Cl-F-N14-O17-S5.x-Na

Molecular Weight

  • 1270.6204
 
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Names and Synonyms

Synonym

  • EC 418-380-5

Systematic Names

  • 2,7-Naphthalenedisulfonic acid, 5-((4-chloro-6-((2-((4-fluoro-6-((5-hydroxy-6-(2-(4-methoxy-2-sulfophenyl)diazenyl)-7-sulfo-2-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)-1-methylethyl)amino)-1,3,5-triazin-2-yl)amino)-3-(2-(4-(ethenylsulfonyl)phenyl)diazenyl)-4-hydroxy-, sodium salt (1:?)
  • 5-((4-Chloro-6-((2-((4-fluoro-6-((5-hydroxy-6-((4-methoxy-2-sulfophenyl)azo)-7-sulfo-2-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)-1-methylethyl)amino)-1,3,5-triazin-2-yl)amino)-3-((4-(ethenylsulfonyl)phenyl)azo)-4-hydroxy-naphtalene-2,7-disulfonic acid, sodium salt

Registry Numbers

CAS Registry Number

  • 168113-78-8

System Generated Number

  • 0168113788

Structure Descriptors

InChI

1S/C44H36ClFN14O17S5.Na/c1-4-78(63,64)26-9-5-23(6-10-26)57-59-36-33(82(74,75)76)16-22-14-27(79(65,66)67)18-30(34(22)38(36)62)50-44-52-39(45)51-42(56-44)48-20(2)19-47-41-53-40(46)54-43(55-41)49-24-7-11-28-21(13-24)15-32(81(71,72)73)35(37(28)61)60-58-29-12-8-25(77-3)17-31(29)80(68,69)70;/h4-18,20,61-62H,1,19H2,2-3H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,47,49,53,54,55)(H2,48,50,51,52,56);/q;+1/b59-57+,60-58+;

InChIKey

QGCWXLKGEIAZJB-YQVCDLSSSA-N

Smiles

[Na+].COc1ccc(N=Nc2c(O)c3ccc(Nc4nc(F)nc(NCC(C)Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8ccc(cc8)S(=O)(=O)C=C)c(O)c67)S(=O)(=O)O)S(=O)(=O)O)n5)n4)cc3cc2S(=O)(=O)O)c(c1)S(=O)(=O)O