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Substance Name: Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, bis(2-(hydroxy-kappaO)-5-nitro-3-(2-(2-(oxo-kappaO)-1-((phenylamino)carbonyl)propyl)diazenyl-kappaN1)benzenesulfonato(3-))chromate(3-) (3:1)
RN: 72986-48-2
InChIKey: VJJZZDDVXGXCTE-XXEOYRRCSA-J

Molecular Formula

  • C32-H22-Cr-N8-O16-S2.3C28-H31-N2-O3

Molecular Weight

  • 2221.39
 
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Names and Synonyms

Synonym

  • Chromate(3-), bis(2((2-hydroxy-5-nitro-3-sulfophenyl)azo)-3-oxo-N-phenylbutanamidato(2-)))-, compd. with benzoic acid, 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)-, ethyl ester (1:3)

Systematic Names

  • Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, bis(2-(hydroxy-kappaO)-5-nitro-3-((2-(oxo-kappaO)-1-((phenylamino)carbonyl)propyl)azo-kappaN1)benzenesulfonato(3-))chromate(3-) (3:1)
  • Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, bis(2-(hydroxy-kappaO)-5-nitro-3-(2-(2-(oxo-kappaO)-1-((phenylamino)carbonyl)propyl)diazenyl-kappaN1)benzenesulfonato(3-))chromate(3-) (3:1)

Registry Numbers

CAS Registry Number

  • 72986-48-2

Other Registry Number

  • 102783-15-3

System Generated Number

  • 0072986482

Molecular Formulas

Molecular Formula

  • C32-H22-Cr-N8-O16-S2.3C28-H31-N2-O3

Molecular Formula Fragments

  • C28-H31-N2-O3
  • C32-H22-Cr-N8-O16-S2
  • COMPONENT

Structure Descriptors

InChI

1S/3C28H31N2O3.2C16H13N4O8S.Cr/c3*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;2*1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;/h3*9-16,29-30H,6-8H2,1-5H3;2*2-8,22H,1H3,(H,17,23)(H,26,27,28);/q3*+1;2*-1;+3/p-4/b;;;2*19-18+;

InChIKey

VJJZZDDVXGXCTE-XXEOYRRCSA-J

Smiles

c1(C)c(NCC)cc2c(c1)c(c1c(cccc1)C(OCC)=O)c1cc(c(cc1[o+]2)NCC)C.N(=N\[C@@-](C(Nc1ccccc1)=O)C(C)=O)\c1c([O-])c(S([O-])(=O)=O)cc([N+]([O-])=O)c1.N(=N\[C@@-](C(Nc1ccccc1)=O)C(C)=O)\c1c([O-])c(S([O-])(=O)=O)cc(c1)[N+]([O-])=O.[Cr+3].c1(c(NCC)cc2[o+]c3c(c(c4c(cccc4)C(OCC)=O)c2c1)cc(c(NCC)c3)C)C.c1(c(NCC)cc2[o+]c3c(c(c4c(cccc4)C(OCC)=O)c2c1)cc(c(NCC)c3)C)C