Molecule ID: 135563782

IUPAC Name: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,12,18-hexaene-19-carboxylate

Description: The molecule is major species at pH 7.3 It is a carboxylic ester, an iminium betaine, an indole alkaloid and a member of quinolizines.

SMILES: COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3=CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

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

InChI: InChI=1S/C21H23N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,8,11-12,15-16,19,22H,7,9-10H2,1-2H3/q+1/t12-,15-,16+,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.3 Ų
- LogP: 1.8