chempirical

Acid blue 3

C27H30CaN2O7S2CAS 3536-49-0598.74 g/mol

Open in Covalent MOL file
NN+OSO−OOSO−O−OCa2+
AlkeneKetoneSulfonic acidTertiary amine

Properties

Molecular formula
C27H30CaN2O7S2
Molar mass
598.74 g/mol
Exact mass
598.1120 Da
logP
2.87Crippen estimate
Polar surface area
138.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
8

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.[Ca+2]
InChIKey
KJRBDMBNCBFVAS-UHFFFAOYSA-N
InChI
InChI=1S/C27H32N2O7S2.Ca/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);

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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)633-03-446 % similar Acid blue 1129-17-942 % similar C.I. Acid blue 1116-95-041 % similar C.I. Acid green 1612768-78-441 % similar Acid violet 174129-84-440 % similar Green S3087-16-935 % similar Brilliant blue fcf3844-45-934 % similar Acid blue 92650-18-232 % similar

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

Elsewhere

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