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

Systemtic Name: ethyl (3S)-1-[(4S)-7-oxidanylidene-1-[2-(phenylsulfonyl)ethyl]azepan-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(4S)-1-[2-(benzenesulfonyl)ethyl]-7-oxo-azepan-4-yl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(4S)-1-[2-(benzenesulfonyl)ethyl]-7-oxo-4-azepanyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4S)-1-[2-(benzenesulfonyl)ethyl]-7-oxoazepan-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(4S)-1-(2-besylethyl)-7-keto-azepan-4-yl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H33N2O5S+ MolecularWeight: 437.57282

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@H]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H32N2O5S/c1-2-29-22(26)18-7-6-13-24(17-18)19-10-11-21(25)23(14-12-19)15-16-30(27,28)20-8-4-3-5-9-20/h3-5,8-9,18-19H,2,6-7,10-17H2,1H3/p+1/t18-,19-/m0/s1