chempirical

Brilliant blue fcf

C37H34N2Na2O9S3CAS 3844-45-9792.84 g/mol

Open in Covalent MOL file
NSO−OON+SO−OOSO−OONa+Na+
AlkeneSulfonic acidTertiary amine

Properties

Molecular formula
C37H34N2Na2O9S3
Molar mass
792.84 g/mol
Exact mass
792.1222 Da
logP
4.95Crippen estimate
Polar surface area
172.2 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
12

Identifiers

CAS number
3844-45-9
SMILES
CCN(Cc1cccc(S([O-])(=O)=O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S([O-])(=O)=O)c3)C=C2)c2ccccc2S([O-])(=O)=O)cc1.[Na+].[Na+]
InChIKey
XGJOULBUZNWIAW-UHFFFAOYSA-N
InChI
InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;

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Names and synonyms

54 names · show all
  • Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, sodium salt (1:2)
  • C.I. Acid Blue 9, disodium salt
  • Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, disodium salt
  • Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt
  • Blue 1206
  • Canacert brilliant blue FCF
  • Dolkwal brilliant blue
  • Hexacol brilliant blue A
  • Usacert blue no. 1
  • Food blue dye no. 1
  • FD and C blue no. 1
  • C.I. Food blue 2
  • Japan blue 1
  • Japan blue no. 1
  • Food blue 2
  • FDC Blue 1
  • Food blue no. 2
  • Blue FCF
  • D And C blue no. 1
  • Usacert FD and C blue no. 1
  • Brilliant blue FCF supra
  • FD and C Blue 1
  • Food blue no. 1
  • Food blue 1
  • E 133
  • E 133 (Dye)
  • FD&C blue no. 1
  • Duasyn acid blue AE 02
  • Puricolor blue ABL 9
  • Brilliant blue E 133
  • Blue no. 1
  • Disodium erioglaucine
  • C.I. 42090
  • Blue 1
  • D&C Blue no. 1
  • Sicovit brilliant blue 85E133
  • Japan food blue no. 1
  • Unicert blue O 5601J
  • AB 9 (dye)
  • AB 9
  • Food Brilliant blue
  • Kayaset blue J-FG
  • K-RCP-B 1AL
  • Brilliant blue
  • Japan food blue 1
  • Erioglaucine disodium salt
  • Acid blue 9
  • E133 Brilliant blue FCF granular
  • Food blue 2 CI 42090
  • E133 Granular
  • Iragon blue ABL9 HFC
  • Iragon blue ABL9-L HFC
  • Basacid blue 756
  • Basacid blue 756 liquid

Work with Brilliant blue fcf

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

Acid blue 92650-18-282 % similar Japan blue 1 aluminum lake68921-42-682 % similar Acid violet 174129-84-479 % similar Brilliant blue R6104-59-271 % similar Acid blue 1129-17-968 % similar Acid violet 491694-09-368 % similar C.I. Acid green 1612768-78-459 % similar C.I. Acid blue 1116-95-057 % similar

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

Elsewhere

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