Molecule ID: 145944443

IUPAC Name: methyl 2-[3-[2-(5-ethyl-1,2,3,4-tetrahydropyridin-1-ium-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate

Description: The molecule is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine.

SMILES: C=C(C(=O)OC)C1=C(CCN2C=C(CC)CCC2)c2ccccc2[NH2+]1

SELFIES: [C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][#C][C][C][N][C][=C][Branch1][Ring1][C][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][Ring2][Ring1][Ring1]

InChI: InChI=1S/C21H26N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,14,22H,2,4,7-8,11-13H2,1,3H3/p+1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 4.2