chempirical

C.I. Acid blue 90

C47H48N3NaO7S2CAS 6104-58-1854.02 g/mol

Open in Covalent MOL file
ONHN+SO−OONSO−OONa+
AlkeneEtherSecondary amineSulfonic acidTertiary amine

Properties

Molecular formula
C47H48N3NaO7S2
Molar mass
854.02 g/mol
Exact mass
853.2831 Da
logP
8.93Crippen estimate
Polar surface area
139.1 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
15

Identifiers

CAS number
6104-58-1
SMILES
CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S([O-])(=O)=O)c4)C=C3C)c3ccc(N(CC)Cc4cccc(S([O-])(=O)=O)c4)cc3C)cc2)cc1.[Na+]
InChIKey
RWFXCYWTHJDCMJ-UHFFFAOYSA-N
InChI
InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);

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Names and synonyms

68 names · show all
  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)
  • C.I. Acid Blue 90, monosodium salt
  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt
  • Brilliant indocyanine G
  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt
  • C.I. 42655
  • Acid brilliant cyanine G
  • Acidine sky blue G
  • Amacid brilliant cyanine G
  • Benzyl cyanine G
  • Brilliant acid blue G
  • Brilliant acid blue J
  • Brilliant acid blue GI
  • Brilliant acid cyanine G
  • Brilliant blue J
  • Brilliant indocyanine GA-CF
  • Bucacid brilliant indocyanine G
  • Coomassie brilliant blue G
  • Derma cyanine G
  • Eriosin brilliant cyanine G
  • Fenazo blue XXFG
  • Impero azure G
  • Optanol cyanine G
  • Polycor blue G
  • Silk fast cyanine G
  • Supranol cyanin G
  • Xylene brilliant cyanine G
  • Coomassie brilliant blue G 250
  • Acid blue 90
  • Coomassie blue G 250
  • Water blue 150
  • Coomassie blue G
  • Sandolan cyanine N-G
  • Kayanol cyanine G
  • Brilliant blue G
  • Supranol cyanine G
  • Polar blue G
  • Acid bright blue G
  • Acid brilliant blue G
  • Orient water blue 105
  • Brilliant blue G 250
  • NSC 328382
  • Water blue 105
  • Acid blue PG
  • Polar blue G 01
  • Cyanine G
  • Acid blue G 4061
  • Anadurm cyanine A-G
  • Colocid brilliant blue EG
  • Sumitomo brilliant indocyanine G
  • Simacid blue G 350
  • Lerui acid brilliant blue G
  • Daiwa acid blue 300
  • Dycosweak acid brilliant blue G
  • Sellaset blue B
  • Milling brilliant blue 2J
  • Derma cyanine GN 360
  • Triacid fast cyanine G
  • BBG
  • Serva blue G 250
  • Serva blue G
  • Biosafe coomassie stain
  • Coomassie G 250
  • Orient water blue 105S
  • Water blue 105S
  • CBB-G 250
  • Boomassie blue silver
  • TissueBlue

Work with C.I. Acid blue 90

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Brilliant blue R6104-59-274 % similar Brilliant blue fcf3844-45-955 % similar Acid violet 174129-84-453 % similar Acid violet 491694-09-347 % similar Acid blue 92650-18-246 % similar Japan blue 1 aluminum lake68921-42-646 % similar Fast green fcf2353-45-942 % similar Acid blue 1129-17-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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