Molecule ID: 56927817

IUPAC Name: N-[4-methoxy-3-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

Description: The molecule is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GR 127935.

SMILES: COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)[nH+]4)cc3C)cc2)cc1N1CCN(C)CC1

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

InChI: InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)/p+1

Molecular Properties:
- Polar Surface Area: 84.9 Ų
- LogP: 4.9