Molecule ID: 118797927

IUPAC Name: 2-methyl-1-oxido-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-1-ium-3-olate

Description: The molecule is an organic cation that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])c(C)[n+]([O-])c2ccccc12

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O-1][C][Branch1][C][C][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]

InChI: InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/p-1/b19-12+,20-16+

Molecular Properties:
- Polar Surface Area: 48.5 Ų
- LogP: 7.5