Molecule ID: 933008

IUPAC Name: methyl (1R,12S,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (-)-vincadifformine. It is an enantiomer of a (+)-vincadifformine(1+).

SMILES: CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)[NH2+]c1ccccc14)[C@@H]32

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

InChI: InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 42.8 Ų
- LogP: 3.5