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

Systemtic Name: ethyl (3S)-1-[(4S)-1-(naphthalen-2-ylmethyl)-7-oxidanylidene-azepan-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(4S)-1-(2-naphthylmethyl)-7-oxo-azepan-4-yl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(4S)-1-(2-naphthalenylmethyl)-7-oxo-4-azepanyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4S)-1-(naphthalen-2-ylmethyl)-7-oxoazepan-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(4S)-7-keto-1-(2-naphthylmethyl)azepan-4-yl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C25H33N2O3+ MolecularWeight: 409.54112

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C2CCC(=O)N(CC2)CC3=CC4=CC=CC=C4C=C3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@H]2CCC(=O)N(CC2)CC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C25H32N2O3/c1-2-30-25(29)22-8-5-14-26(18-22)23-11-12-24(28)27(15-13-23)17-19-9-10-20-6-3-4-7-21(20)16-19/h3-4,6-7,9-10,16,22-23H,2,5,8,11-15,17-18H2,1H3/p+1/t22-,23-/m0/s1