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Substance Name: Coomassie brilliant blue R
RN: 6104-59-2
InChIKey: NKLPQNGYXWVELD-UHFFFAOYSA-M

Molecular Formula

  • C45-H45-N3-O7-S2.Na

Molecular Weight

  • 825.979
 
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Names and Synonyms

Name of Substance

  • Coomassie brilliant blue R

Synonyms

  • C.I. Acid Blue 83
  • EINECS 228-060-5
  • Eriosin Brilliant Cyanine 6B

Systematic Names

  • Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt
  • Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, monosodium salt
  • Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)
  • Hydrogen (4-(4-(p-ethoxyanilino)-4'-(ethyl(m-sulphonatobenzyl)amino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(m-sulphonatobenzyl)ammonium, monosodium salt

Superlist Names

  • Brilliant Blue R
  • C.I. Acid Blue 83

Registry Numbers

CAS Registry Number

  • 6104-59-2

Other Registry Numbers

  • 108066-47-3
  • 12698-46-3
  • 86697-48-5

System Generated Number

  • 0006104592

Molecular Formulas

Molecular Formula

  • C45-H45-N3-O7-S2.Na

Molecular Formula Fragments

  • C45-H45-N3-O7-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1

InChIKey

NKLPQNGYXWVELD-UHFFFAOYSA-M

Smiles

C(\c1ccc(N(Cc2cc(ccc2)S(=O)(=O)[O-])CC)cc1)(=C1/C=C\C(=[N+](\Cc2cc(ccc2)S(=O)(=O)[O-])CC)C=C1)c1ccc(Nc2ccc(OCC)cc2)cc1.[Na+]