Molecule ID: 25137934

IUPAC Name: 5-[2-[1-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]-2-methoxybenzenesulfonate

Description: The molecule is a pyridinium ion, an arenesulfonate oxoanion, a pyrrolidinone and a member of 1,3-oxazoles. It has a role as a fluorochrome.

SMILES: COc1ccc(C2=[O+]C(=C3C=CN(Cc4cccc(C(=O)ON5C(=O)CCC5=O)c4)C=C3)N=C2)cc1S(=O)(=O)[O-]

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

InChI: InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: 1.9