ethyl (3S)-1-[(4S)-1-[(2-chlorophenyl)methyl]-7-oxidanylidene-azepan-4-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(4S)-1-[(2-chlorophenyl)methyl]-7-oxidanylidene-azepan-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(4S)-1-[(2-chlorophenyl)methyl]-7-oxo-azepan-4-yl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(4S)-1-[(2-chlorophenyl)methyl]-7-oxo-4-azepanyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4S)-1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(4S)-1-(2-chlorobenzyl)-7-keto-azepan-4-yl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H30ClN2O3+ MolecularWeight: 393.9275

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C2CCC(=O)N(CC2)CC3=CC=CC=C3Cl

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@H]2CCC(=O)N(CC2)CC3=CC=CC=C3Cl

InChI

InChI=1S/C21H29ClN2O3/c1-2-27-21(26)17-7-5-12-23(15-17)18-9-10-20(25)24(13-11-18)14-16-6-3-4-8-19(16)22/h3-4,6,8,17-18H,2,5,7,9-15H2,1H3/p+1/t17-,18-/m0/s1