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Substance Name: Acid Blue 100
RN: 5863-47-8
InChIKey: NETSNTQRMHVIEK-UHFFFAOYSA-M

Molecular Formula

  • C39-H49-N3-O7-S2.Na

Molecular Weight

  • 757.944
 
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Names and Synonyms

Results Name

  • Acid Blue 100

Synonyms

  • C.I. Acid Blue 100
  • EINECS 227-512-9

Systematic Names

  • 1-Butanaminium, N-(4-((4-(butyl(2-sulfoethyl)amino)phenyl)(4-((4-ethoxyphenyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-(2-sulfoethyl)-, inner salt, monosodium salt
  • 1-Butanaminium, N-(4-((4-(butyl(2-sulfoethyl)amino)phenyl)(4-((4-ethoxyphenyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-(2-sulfoethyl)-, inner salt, sodium salt (1:1)
  • Hydrogen N-(4-((4-(butyl(2-sulphonatoethyl)amino)phenyl)(4-((4-ethoxyphenyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-(2-sulphonatoethyl)butylammonium, monosodium salt

Registry Numbers

CAS Registry Number

  • 5863-47-8

System Generated Number

  • 0005863478

Molecular Formulas

Molecular Formula

  • C39-H49-N3-O7-S2.Na

Molecular Formula Fragments

  • C39-H49-N3-O7-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C39H49N3O7S2.Na/c1-4-7-25-41(27-29-50(43,44)45)36-19-11-32(12-20-36)39(31-9-15-34(16-10-31)40-35-17-23-38(24-18-35)49-6-3)33-13-21-37(22-14-33)42(26-8-5-2)28-30-51(46,47)48;/h9-24H,4-8,25-30H2,1-3H3,(H2,43,44,45,46,47,48);/q;+1/p-1

InChIKey

NETSNTQRMHVIEK-UHFFFAOYSA-M

Smiles

[Na+].C(CCC)\[N+](CCS(=O)(=O)[O-])=C1\C=C\C(C=C1)=C(\c1ccc(cc1)Nc1ccc(cc1)OCC)c1ccc(cc1)N(CCS(=O)(=O)[O-])CCCC