Molecule ID: 11865354

IUPAC Name: (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium

Description: The molecule is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of a thebaine.

SMILES: COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5

SELFIES: [C][O][C][=C][C][=C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][Branch1][#Branch1][C][C][NH1+1][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][O][Ring1][=Branch2]

InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 32.1 Ų
- LogP: 2.2