ethyl (3S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]-4-piperidyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[1-[4-[(1-oxo-3-phenylpropyl)amino]phenyl]-4-piperidinyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[1-[4-(hydrocinnamoylamino)phenyl]-4-piperidyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C28H38N3O3+ MolecularWeight: 464.61962

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C2CCN(CC2)C3=CC=C(C=C3)NC(=O)CCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)C2CCN(CC2)C3=CC=C(C=C3)NC(=O)CCC4=CC=CC=C4

InChI

InChI=1S/C28H37N3O3/c1-2-34-28(33)23-9-6-18-31(21-23)26-16-19-30(20-17-26)25-13-11-24(12-14-25)29-27(32)15-10-22-7-4-3-5-8-22/h3-5,7-8,11-14,23,26H,2,6,9-10,15-21H2,1H3,(H,29,32)/p+1/t23-/m0/s1