Molecule ID: 135563725

IUPAC Name: methyl (1R,2R,16E)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

Description: The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.

SMILES: C/C=C1/CN2CCC3=C([NH2+]c4ccccc43)[C@H](C(=O)OC)[C@H]1CC2

SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-10-8-14(13)18(20(23)24-2)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/p+1/b13-3-/t14-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 2.7