Molecule ID: 118796875

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

Description: The molecule is a member of the class of quinoline N-oxides that is 2-methyl-1-oxo-4-3,4-dihydroquinoline-3,4-diol carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, a tertiary alcohol, a secondary alcohol and an olefinic compound.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(O)c2ccccc2[N+]([O-])=C(C)C1O

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

InChI: InChI=1S/C25H35NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,24,27-28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+

Molecular Properties:
- Polar Surface Area: 69.2 Ų
- LogP: 4.3