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Substance Name: Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)
RN: 61890-96-8
InChIKey: JWLOSFPPSXIHSQ-UHFFFAOYSA-M

Molecular Formula

  • C34-H38-N2-O9-S3.Na

Molecular Weight

  • 736.859
 
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Names and Synonyms

Synonym

  • EINECS 263-300-2

Systematic Names

  • Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)
  • Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt
  • Hydrogen 2-(2-((5,6-dimethoxy-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-phenyl-3-(3-sulphonatobutyl)benzoxazolium, sodium salt

Registry Numbers

CAS Registry Number

  • 61890-96-8

System Generated Number

  • 0061890968

Molecular Formulas

Molecular Formula

  • C34-H38-N2-O9-S3.Na

Molecular Formula Fragments

  • C34-H38-N2-O9-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C34H38N2O9S3.Na/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25;/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42);/q;+1/p-1

InChIKey

JWLOSFPPSXIHSQ-UHFFFAOYSA-M

Smiles

c1cc(ccc1)c1cc2[n+](c(oc2cc1)\C=C(/C=C1\N(c2c(S1)cc(OC)c(OC)c2)CCCS(=O)(=O)[O-])CC)CC[C@@H](C)S([O-])(=O)=O.[Na+]