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

Systemtic Name: ethyl (3S)-1-[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[4-(1-azepanyl)anilino]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-[4-(azepan-1-yl)anilino]-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H34N3O3+ MolecularWeight: 388.52366

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=CC=C(C=C2)N3CCCCCC3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2=CC=C(C=C2)N3CCCCCC3

InChI

InChI=1S/C22H33N3O3/c1-2-28-22(27)18-8-7-13-24(16-18)17-21(26)23-19-9-11-20(12-10-19)25-14-5-3-4-6-15-25/h9-12,18H,2-8,13-17H2,1H3,(H,23,26)/p+1/t18-/m0/s1