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

Systemtic Name: [(2S)-1-oxidanylidene-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(piperidin-1-ium-1-ylmethyl)benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(2-thienylmethylamino)ethyl] 4-(piperidin-1-ium-1-ylmethyl)benzoate CAS Name: 4-(1-piperidin-1-iumylmethyl)benzoic acid [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(piperidin-1-ium-1-ylmethyl)benzoate Traditional Name: 4-(piperidin-1-ium-1-ylmethyl)benzoic acid [(1S)-2-keto-1-methyl-2-(2-thenylamino)ethyl] ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=CS1)OC(=O)C2=CC=C(C=C2)C[NH+]3CCCCC3

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC=CS1)OC(=O)C2=CC=C(C=C2)C[NH+]3CCCCC3

InChI

InChI=1S/C21H26N2O3S/c1-16(20(24)22-14-19-6-5-13-27-19)26-21(25)18-9-7-17(8-10-18)15-23-11-3-2-4-12-23/h5-10,13,16H,2-4,11-12,14-15H2,1H3,(H,22,24)/p+1/t16-/m0/s1