Molecule ID: 26322458

IUPAC Name: [(3R)-1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]azanium

Description: The molecule is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.

SMILES: Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#[NH+])c1=O

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

InChI: InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/p+1/t15-/m1/s1

Molecular Properties:
- Polar Surface Area: 95.3 Ų
- LogP: 0.6