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Substance Name: Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)
RN: 18360-24-2
InChIKey: XSWYJIQMCQNVJY-UHFFFAOYSA-M

Molecular Formula

  • C39-H40-N2-O8-S2.Na

Molecular Weight

  • 750.865
 
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Names and Synonyms

Synonym

  • EINECS 242-230-6

Systematic Names

  • Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)
  • Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(3-sulfobutyl)-, inner salt, sodium salt
  • Hydrogen-5-phenyl-2-(2-((5-phenyl-3-(3-sulphonatebutyl)-3H-benzoxazol-2-ylidene)methyl)but-2-enyl)-3-(3-sulphonatebutyl)benzoxazolium, sodium salt

Registry Numbers

CAS Registry Number

  • 18360-24-2

Other Registry Numbers

  • 156377-83-2
  • 71417-54-4

System Generated Number

  • 0018360242

Molecular Formulas

Molecular Formula

  • C39-H40-N2-O8-S2.Na

Molecular Formula Fragments

  • C39-H40-N2-O8-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C39H40N2O8S2.Na/c1-4-29(23-38-40(21-19-27(2)50(42,43)44)34-25-32(15-17-36(34)48-38)30-11-7-5-8-12-30)24-39-41(22-20-28(3)51(45,46)47)35-26-33(16-18-37(35)49-39)31-13-9-6-10-14-31;/h5-18,23-28H,4,19-22H2,1-3H3,(H-,42,43,44,45,46,47);/q;+1/p-1

InChIKey

XSWYJIQMCQNVJY-UHFFFAOYSA-M

Smiles

[Na+].o1c([n+](c2c1ccc(c2)c1ccccc1)CC[C@@H](C)S(=O)(=O)[O-])\C=C(\CC)\C=C1/Oc2c(N1CC[C@@H](C)S(=O)(=O)[O-])cc(cc2)c1ccccc1