[1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] benzoate

Systemtic Name: [1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] benzoate Openeye Name: [1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] benzoate CAS Name: benzoic acid [1-methyl-2-(2-pyrimidinylamino)-1-piperidin-1-iumyl] ester IUPAC Name: [1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] benzoate Traditional Name: benzoic acid [1-methyl-2-(2-pyrimidylamino)piperidin-1-ium-1-yl] ester Formula: C17H21N4O2+ MolecularWeight: 313.37424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCC1NC2=NC=CC=N2)OC(=O)C3=CC=CC=C3

Isomeric SMILES

C[N+]1(CCCCC1NC2=NC=CC=N2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C17H21N4O2/c1-21(23-16(22)14-8-3-2-4-9-14)13-6-5-10-15(21)20-17-18-11-7-12-19-17/h2-4,7-9,11-12,15H,5-6,10,13H2,1H3,(H,18,19,20)/q+1