Molecule ID: 77074

IUPAC Name: [4-[[4-(diethylamino)phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

Description: The molecule is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen.

SMILES: CCN(CC)c1ccc(C(C2=CC(=O)C(S(=O)(=O)O)=CC2=S(=O)(O)O)=C2C=CC(=[N+](CC)CC)C=C2)cc1

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Branch1][Ring1][C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][O][=S][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][P]

InChI: InChI=1S/C27H32N2O7S2/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)/p+1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 3.8