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Substance Name: 1,5-Naphthalenedisulfonic acid, 2-(2-(8-((4-((3-(((2-(ethenylsulfonyl)ethyl)amino)carbonyl)phenyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:4)
RN: 116912-36-8
InChIKey: KFPTYLMMXJQDPD-OCZBQVCASA-N

Classification Code

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

Molecular Formula

  • C34-H27-F-N8-O16-S5.4Na

Molecular Weight

  • 1074.9153
 
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Names and Synonyms

  • 1,5-Naphthalenedisulfonic acid, 2-(2-(8-((4-((3-(((2-(ethenylsulfonyl)ethyl)amino)carbonyl)phenyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:4)

Registry Numbers

CAS Registry Number

  • 116912-36-8

System Generated Number

  • 0116912368

Structure Descriptors

InChI

1S/C34H27FN8O16S5.4Na/c1-2-60(46,47)12-11-36-31(45)17-5-3-6-19(13-17)37-33-39-32(35)40-34(41-33)38-24-16-20(61(48,49)50)14-18-15-26(63(54,55)56)28(29(44)27(18)24)43-42-23-10-9-21-22(30(23)64(57,58)59)7-4-8-25(21)62(51,52)53;;;;/h2-10,13-16,44H,1,11-12H2,(H,36,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,37,38,39,40,41);;;;/q;4*+1/b43-42+;;;;

InChIKey

KFPTYLMMXJQDPD-OCZBQVCASA-N

Smiles

[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc3c(cccc3c2S(=O)(=O)O)S(=O)(=O)O)c(cc4cc(cc(Nc5nc(F)nc(Nc6cccc(c6)C(=O)NCCS(=O)(=O)C=C)n5)c14)S(=O)(=O)O)S(=O)(=O)O