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Substance Name: Dihydrogen (ethyl)(4-((4-(ethyl(3-sulphonatobenzyl)amino)phenyl)(2-sulphonatophenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, barium salt
RN: 6548-12-5
InChIKey: AWMBKVRKUCNKSJ-UHFFFAOYSA-L

Molecular Formula

  • C37-H36-N2-O9-S3.Ba

Molecular Weight

  • 884.2086
 
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Names and Synonyms

Synonym

  • EINECS 229-466-5

Systematic Name

  • Dihydrogen (ethyl)(4-((4-(ethyl(3-sulphonatobenzyl)amino)phenyl)(2-sulphonatophenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, barium salt

Registry Numbers

CAS Registry Number

  • 6548-12-5

System Generated Number

  • 0006548125

Molecular Formulas

Molecular Formula

  • C37-H36-N2-O9-S3.Ba

Molecular Formula Fragments

  • Ba
  • C37-H36-N2-O9-S3
  • COMPONENT

Structure Descriptors

InChI

1S/C37H36N2O9S3.Ba/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);/q;+2/p-2

InChIKey

AWMBKVRKUCNKSJ-UHFFFAOYSA-L

Smiles

CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[Ba+2]