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Substance Name: Octaammonium 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: 94086-61-0
InChIKey: NQFDJZKURXCGLJ-UHFFFAOYSA-N

Molecular Formula

  • C48-H32-Cl4-N14-O26-P2-S6.8H3-N

Molecular Weight

  • 1755.2702
 
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Names and Synonyms

Synonym

  • EINECS 301-849-2

Systematic Name

  • Octaammonium 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

  • 94086-61-0

System Generated Number

  • 0094086610

Molecular Formulas

Molecular Formula

  • C48-H32-Cl4-N14-O26-P2-S6.8H3-N

Molecular Formula Fragments

  • C48-H32-Cl4-N14-O26-P2-S6
  • COMPONENT
  • H3-N

Structure Descriptors

InChI

1S/C48H34Cl4N14O26P2S6.8H3N/c49-29-32-36(92-34-22(58-32)8-10-24(38(34)96(76,77)78)56-26-12-14-28(42(100(88,89)90)40(26)98(82,83)84)60-48-64-44(52)62-46(66-48)54-18-4-2-6-20(16-18)94(70,71)72)30(50)31-35(29)91-33-21(57-31)7-9-23(37(33)95(73,74)75)55-25-11-13-27(41(99(85,86)87)39(25)97(79,80)81)59-47-63-43(51)61-45(65-47)53-17-3-1-5-19(15-17)93(67,68)69;;;;;;;;/h1-16,55-58H,(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);8*1H3

InChIKey

NQFDJZKURXCGLJ-UHFFFAOYSA-N

Smiles

c1cc(cc(c1)P(=O)(O)[O-])Nc2nc(nc(n2)Cl)Nc3ccc(c(c3S(=O)(=O)[O-])S(=O)(=O)[O-])Nc4ccc5c(c4S(=O)(=O)[O-])oc6c([nH]5)c(c7c(c6Cl)[nH]c8ccc(c(c8o7)S(=O)(=O)[O-])Nc9ccc(c(c9S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1nc(nc(n1)Cl)Nc1cccc(c1)P(=O)(O)[O-])Cl.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]