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Substance Name: EINECS 279-256-2
RN: 79771-28-1
InChIKey: QXRUQIRSGRTEHZ-UHFFFAOYSA-H

Classification Code

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

Molecular Formula

  • C52-H38-Cl2-N16-O24-S6.6Na

Molecular Weight

  • 1666.15
 
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Names and Synonyms

Results Name

  • EINECS 279-256-2

Synonym

  • EINECS 279-256-2

Systematic Names

  • Pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, bis(inner salt), hexasodium salt
  • Pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, bis(inner salt), sodium salt (1:6)
  • Pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, dihydroxide, bis(inner salt), hexasodium salt

Registry Numbers

CAS Registry Number

  • 79771-28-1

Other Registry Number

  • 89286-75-9

System Generated Number

  • 0079771281

Molecular Formulas

Molecular Formula

  • C52-H38-Cl2-N16-O24-S6.6Na

Molecular Formula Fragments

  • C52-H38-Cl2-N16-O24-S6
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C52H38Cl2N16O24S6.6Na/c53-35-38-42(94-40-28(60-38)8-10-30(44(40)100(90,91)92)56-14-16-58-48-64-50(68-52(66-48)70-18-2-4-24(22-70)46(73)74)62-32-20-26(96(78,79)80)6-12-34(32)98(84,85)86)36(54)37-41(35)93-39-27(59-37)7-9-29(43(39)99(87,88)89)55-13-15-57-47-63-49(67-51(65-47)69-17-1-3-23(21-69)45(71)72)61-31-19-25(95(75,76)77)5-11-33(31)97(81,82)83;;;;;;/h1-12,17-22H,13-16H2,(H12-2,55,56,57,58,59,60,61,62,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92);;;;;;/q;6*+1/p-6

InChIKey

QXRUQIRSGRTEHZ-UHFFFAOYSA-H

Smiles

c1cc2c(c(S([O-])(=O)=O)c1NCCNc1nc(nc(n1)[n+]1cccc(c1)C([O-])=O)Nc1cc(S([O-])(=O)=O)ccc1S([O-])(=O)=O)Oc1c(c3=Nc4c(Oc3c(c1=N2)Cl)c(S([O-])(=O)=O)c(NCCNc1nc(Nc2cc(ccc2S([O-])(=O)=O)S([O-])(=O)=O)nc(n1)[n+]1cccc(c1)C([O-])=O)cc4)Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]