chempirical

C.I. Acid blue 1

C27H32N2O6S2CAS 116-95-0544.68 g/mol

Open in Covalent MOL file
NN+SOOOHSOOO−
AlkeneSulfonic acidTertiary amine

Properties

Molecular formula
C27H32N2O6S2
Molar mass
544.68 g/mol
Exact mass
544.1702 Da
logP
4.10Crippen estimate
Polar surface area
117.8 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
9

Identifiers

CAS number
116-95-0
SMILES
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1
InChIKey
IKHKJYWPWWBSFZ-UHFFFAOYSA-N
InChI
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)

Weigh it out

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

Names and synonyms

2 names
  • Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt
  • Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt

Work with C.I. Acid blue 1

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 1129-17-983 % similar Acid blue 92650-18-267 % similar Japan blue 1 aluminum lake68921-42-667 % similar C.I. Acid green 1612768-78-464 % similar Brilliant green (dye)633-03-459 % similar Acid violet 174129-84-457 % similar Brilliant blue fcf3844-45-957 % similar Acid violet 491694-09-346 % similar

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

Elsewhere

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