Molecule ID: 76515986

IUPAC Name: 6-oxo-3-(2,5,6-trioxopyridin-3-yl)-1H-pyridine-2,5-diolate

Description: The molecule is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nicotine blue.

SMILES: O=C1C=C(c2cc([O-])c(O)nc2[O-])C(O)=NC1=O

SELFIES: [O][=C][C][=C][Branch1][S][C][=C][C][Branch1][C][O-1][=C][Branch1][C][O][N][=C][Ring1][Branch2][O-1][C][Branch1][C][O][=N][C][Ring1][S][=O]

InChI: InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13H,(H2,11,15,17)(H,12,16,18)/p-2

Molecular Properties:
- Polar Surface Area: 139.0 Ų
- LogP: -0.3