Acid blue 3

C54H62CaN4O14S4CAS 3536-49-01159.42 g/mol

Open in Covalent MOL file
NN+OSO−OOSO−O−ONN+OSO−OOSOHOHOCa2+
AlkeneKetoneSulfonic acidTertiary amine

Properties

Molecular formula
C54H62CaN4O14S4
Molar mass
1159.42 g/mol
Exact mass
1158.2771 Da
logP
2.87Crippen estimate
Polar surface area
138.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
8

Hazards

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

Search the SDS library

Identifiers

CAS number
3536-49-0
SMILES
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC(=O)C(S([O-])(=O)=O)=CC2=S([O-])([O-])=O)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC(=O)C(S([O-])(=O)=O)=CC2=S(=O)(O)O)cc1.[Ca+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

31 names · show all
  • Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, calcium salt (2:1)
  • C.I. Acid blue 3
  • C.I. Acid Blue 3, calcium salt (2:1)
  • Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt, calcium salt (2:1)
  • Patent blue V
  • C.I. 42051
  • Acidal carmine V
  • Carmine blue V
  • C.I. Food blue 5
  • Dai-ei Acid Pure Blue VX
  • Merantine blue V
  • Mitsui acid pure blue VX
  • New patent blue A-CE extra
  • New patent blue extra pure A
  • Patent blue V carmine blue V
  • Solar pure blue VX
  • Patent blue
  • Blue ZN 3
  • E 131
  • Ariavit patent blue V
  • Vitasyn patent blue V 50
  • Vitasyn patent blue V 85
  • Sicovit patent blue 85E131
  • Food blue 5
  • Patent blue V sodium salt 36001
  • Patent blue V calcium salt 36017
  • Patent blue V calcium salt 90146
  • Cogilor blue 517.11
  • E 131 Patent blue
  • Patent blue V calcium salt
  • Vibracolor blue FBL 5

Work with Acid blue 3

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 green (dye)633-03-445 % similar C.I. Acid blue 1116-95-041 % similar Acid blue 1129-17-939 % similar C.I. Acid green 1612768-78-438 % similar Acid violet 174129-84-437 % similar Green S3087-16-935 % similar Japan Blue 1 aluminum lake68921-42-633 % similar Acid blue 92650-18-233 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook