ethyl (3S)-1-[2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-(2-isopropyl-6-methyl-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(2-isopropyl-6-methyl-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H31N2O3+ MolecularWeight: 347.47174

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=C(C=CC=C2C(C)C)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2=C(C=CC=C2C(C)C)C

InChI

InChI=1S/C20H30N2O3/c1-5-25-20(24)16-9-7-11-22(12-16)13-18(23)21-19-15(4)8-6-10-17(19)14(2)3/h6,8,10,14,16H,5,7,9,11-13H2,1-4H3,(H,21,23)/p+1/t16-/m0/s1