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Substance Name: 1,3,6-Naphthalenetrisulfonic acid, 7-(2-(2-((aminocarbonyl)amino)-4-((4-((2-(2-(ethenylsulfonyl)ethoxy)ethyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)phenyl)diazenyl)-, sodium salt (1:3)
RN: 106359-91-5
InChIKey: BTCMRMVIDXSNEW-ZRCOUJIOSA-K

Classification Codes

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)
  • TSCA Flag S (Substance is Identified in a Proposed or Final SNUR (Significant New Use Rule) under TSCA)

Molecular Formula

  • C26-H26-F-N9-O13-S4.3Na

Molecular Weight

  • 885.7497
 
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Names and Synonyms

Synonym

  • EC 402-170-5

Systematic Names

  • 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-((2-(2-(ethenylsulfonyl)ethoxy)ethyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)phenyl)azo)-, trisodium salt
  • 1,3,6-Naphthalenetrisulfonic acid, 7-(2-(2-((aminocarbonyl)amino)-4-((4-((2-(2-(ethenylsulfonyl)ethoxy)ethyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)phenyl)diazenyl)-, sodium salt (1:3)
  • Trisodium 7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonate

Registry Numbers

CAS Registry Number

  • 106359-91-5

System Generated Number

  • 0106359915

Molecular Formulas

Molecular Formula

  • C26-H26-F-N9-O13-S4.3Na

Molecular Formula Fragments

  • C26-H26-F-N9-O13-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C26H26FN9O13S4.3Na/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45;;;/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34);;;/q;3*+1/p-3/b36-35+;;;

InChIKey

BTCMRMVIDXSNEW-ZRCOUJIOSA-K

Smiles

C=CS(=O)(=O)CCOCCNc1nc(nc(n1)F)Nc2ccc(c(c2)NC(=O)N)/N=N/c3cc4c(cc(cc4S(=O)(=O)[O-])S(=O)(=O)[O-])cc3S(=O)(=O)[O-].[Na+].[Na+].[Na+]