Molecule ID: 40466932

IUPAC Name: (3aS)-2-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

Description: The molecule is an organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a palonosetron.

SMILES: O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1C[NH+]2CCC1CC2

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

InChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/p+1/t15-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 24.8 Ų
- LogP: 2.8