Molecule ID: 25879069

IUPAC Name: (1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

Description: The molecule is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen which is attached to the alkyl chain. The major species at pH 7.3. It is a conjugate acid of a tandospirone.

SMILES: O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2nccc[nH+]2)CC1

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

InChI: InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/p+1/t15-,16+,17+,18-

Molecular Properties:
- Polar Surface Area: 70.8 Ų
- LogP: 1.9