Japan Blue 1 aluminum lake

C37H36N2O9S3CAS 68921-42-6748.88 g/mol

Open in Covalent MOL file
NSOOO−N+SOOHOSOOOH
AlkeneSulfonic acidTertiary amine

Properties

Molecular formula
C37H36N2O9S3
Molar mass
748.88 g/mol
Exact mass
748.1583 Da
logP
5.33Crippen estimate
Polar surface area
172.2 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
12

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
68921-42-6
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O
InChIKey
CTRXDTYTAAKVSM-UHFFFAOYSA-N
InChI
InChI=1S/C37H36N2O9S3/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

19 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, aluminum salt (1:?)
  • 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, aluminum 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, aluminum salt
  • FD and C blue no. 1 lake
  • C.I. Food Blue 2 aluminum lake
  • C.I. 42090:2
  • C.I. Food blue 2:1
  • Pigment blue 78
  • C.I. Pigment blue 78
  • FD&C blue #1 aluminum lake
  • FD&C Blue No. 1 aluminum lake
  • D&C Blue No. 1 aluminum lake
  • Brilliant blue FCF lake
  • Brilliant blue FCF-L
  • Blue 1 lake
  • Brilliant Blue FCF aluminum lake
  • Lake brilliant blue
  • Brilliant blue aluminum lake
  • SWD 4733

Work with Japan Blue 1 aluminum lake

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Brilliant blue FCF3844-45-9Salt Acid blue 92650-18-2Salt

Similar compounds

Acid violet 174129-84-469 % similar C.I. Acid blue 1116-95-065 % similar Brilliant blue R6104-59-263 % similar Acid violet 491694-09-360 % similar Acid blue 1129-17-958 % similar Fast green FCF2353-45-954 % similar C.I. Acid green 1612768-78-452 % similar C.I. Acid blue 906104-58-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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