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Substance Name: Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
RN: 57532-33-9
InChIKey: QQKQQUZLGAXELS-ADWPDQDUSA-N

Molecular Formula

  • C39-H40-N2-O8-S2.C6-H15-N

Molecular Weight

  • 832.09
 
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Names and Synonyms

Synonym

  • EINECS 260-797-8

Systematic Names

  • Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
  • Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
  • Hydrogen 5-phenyl-2-(2-((5-phenyl-3-(4-sulphonatobutyl)-3H-benzoxazol-2-ylidene)methyl)but-1-enyl)-3-(4-sulphonatobutyl)benzoxazolium, compound with triethylamine (1:1)

Registry Numbers

CAS Registry Number

  • 57532-33-9

Other Registry Number

  • 55526-92-6

System Generated Number

  • 0057532339

Molecular Formulas

Molecular Formula

  • C39-H40-N2-O8-S2.C6-H15-N

Molecular Formula Fragments

  • C39-H40-N2-O8-S2
  • C6-H15-N
  • COMPONENT

Structure Descriptors

InChI

1S/C39H42N2O8S2.C6H15N/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31;1-4-7(5-2)6-3/h3-8,13-20,25-28,38H,2,9-12,21-24H2,1H3,(H,42,43,44)(H,45,46,47);4-6H2,1-3H3/b29-25-,39-26+;

InChIKey

QQKQQUZLGAXELS-ADWPDQDUSA-N

Smiles

C([NH+](CC)CC)C.S(=O)(=O)([O-])CCCCN1C(=C\C(=C/[C@@H]2[N+](c3c(O2)ccc(c3)c2ccccc2)CCCCS(=O)(=O)[O-])CC)\Oc2ccc(c3ccccc3)cc12