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Substance Name: Pentasodium 7-((4-((4-((5-((4-amino-9,10-dihydro-9,10-dioxo-3-sulphonato-1-anthryl)amino)-2-sulphonatophenyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)azo)naphthalene-1,3,5-trisulphonate
RN: 94159-05-4
InChIKey: KFRWQMRFNAXWAV-MPVGBDGQSA-I

Molecular Formula

  • C39-H26-Cl-N9-O17-S5.5Na

Molecular Weight

  • 1198.3739
 
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Names and Synonyms

Synonym

  • EINECS 303-180-1

Systematic Name

  • Pentasodium 7-((4-((4-((5-((4-amino-9,10-dihydro-9,10-dioxo-3-sulphonato-1-anthryl)amino)-2-sulphonatophenyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)azo)naphthalene-1,3,5-trisulphonate

Registry Numbers

CAS Registry Number

  • 94159-05-4

System Generated Number

  • 0094159054

Molecular Formulas

Molecular Formula

  • C39-H26-Cl-N9-O17-S5.5Na

Molecular Formula Fragments

  • C39-H26-Cl-N9-O17-S5
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C39H26ClN9O17S5.5Na/c40-37-45-38(43-17-5-7-18(8-6-17)48-49-20-11-24-25(29(13-20)69(58,59)60)14-21(67(52,53)54)15-30(24)70(61,62)63)47-39(46-37)44-26-12-19(9-10-28(26)68(55,56)57)42-27-16-31(71(64,65)66)34(41)33-32(27)35(50)22-3-1-2-4-23(22)36(33)51;;;;;/h1-16,42H,41H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,43,44,45,46,47);;;;;/q;5*+1/p-5/b49-48+;;;;;

InChIKey

KFRWQMRFNAXWAV-MPVGBDGQSA-I

Smiles

c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)[O-])Nc4ccc(c(c4)Nc5nc(nc(n5)Cl)Nc6ccc(cc6)/N=N/c7cc8c(cc(cc8S(=O)(=O)[O-])S(=O)(=O)[O-])c(c7)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]