[(2S)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(piperidin-1-ium-1-ylmethyl)benzoate

Systemtic Name: [(2S)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(piperidin-1-ium-1-ylmethyl)benzoate Openeye Name: [(1S)-2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] 4-(piperidin-1-ium-1-ylmethyl)benzoate CAS Name: 4-(1-piperidin-1-iumylmethyl)benzoic acid [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(piperidin-1-ium-1-ylmethyl)benzoate Traditional Name: 4-(piperidin-1-ium-1-ylmethyl)benzoic acid [(1S)-2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C23H26N3O3+ MolecularWeight: 392.47084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC=C(C=C2)C[NH+]3CCCCC3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC=C(C=C2)C[NH+]3CCCCC3

InChI

InChI=1S/C23H25N3O3/c1-17(22(27)25-21-8-4-3-7-20(21)15-24)29-23(28)19-11-9-18(10-12-19)16-26-13-5-2-6-14-26/h3-4,7-12,17H,2,5-6,13-14,16H2,1H3,(H,25,27)/p+1/t17-/m0/s1