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Substance Name: Octasodium 6,13-dichloro-3,10-bis((4-((4-chloro-6-((3-phosphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)disulphonatophenyl)amino)triphenodioxazine-4,11-disulphonate
RN: 94061-68-4
InChIKey: OECSUHKKKMKEJO-UHFFFAOYSA-N

Molecular Formula

  • C48-H32-Cl4-N14-O26-P2-S6.8Na

Molecular Weight

  • 1800.9288
 
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Names and Synonyms

Synonym

  • EINECS 301-782-9

Systematic Name

  • Octasodium 6,13-dichloro-3,10-bis((4-((4-chloro-6-((3-phosphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)disulphonatophenyl)amino)triphenodioxazine-4,11-disulphonate

Registry Numbers

CAS Registry Number

  • 94061-68-4

System Generated Number

  • 0094061684

Molecular Formulas

Molecular Formula

  • C48-H32-Cl4-N14-O26-P2-S6.8Na

Molecular Formula Fragments

  • C48-H32-Cl4-N14-O26-P2-S6
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C48H32Cl4N14O26P2S6.8Na/c49-33-36-40(92-38-22(58-36)8-10-24(42(38)100(88,89)90)56-26-14-32(98(82,83)84)28(16-30(26)96(76,77)78)60-48-64-44(52)62-46(66-48)54-18-4-2-6-20(12-18)94(70,71)72)34(50)35-39(33)91-37-21(57-35)7-9-23(41(37)99(85,86)87)55-25-13-31(97(79,80)81)27(15-29(25)95(73,74)75)59-47-63-43(51)61-45(65-47)53-17-3-1-5-19(11-17)93(67,68)69;;;;;;;;/h1-16,55-56H,(H2,67,68,69)(H2,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H2,53,59,61,63,65)(H2,54,60,62,64,66);;;;;;;;/q;8*+1

InChIKey

OECSUHKKKMKEJO-UHFFFAOYSA-N

Smiles

c1cc(cc(c1)P(=O)(O)O)Nc2nc(nc(n2)Cl)Nc3cc(c(cc3S(=O)(=O)O)Nc4ccc5c(c4S(=O)(=O)O)Oc6c(=N5)c(c7c(=Nc8ccc(c(c8O7)S(=O)(=O)O)Nc9cc(c(cc9S(=O)(=O)O)Nc1nc(nc(n1)Cl)Nc1cccc(c1)P(=O)(O)O)S(=O)(=O)O)c6Cl)Cl)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]