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

Systemtic Name: ethyl (3S)-1-[1-[4-(2-phenoxyethanoylamino)phenyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[1-[4-[(2-phenoxyacetyl)amino]phenyl]-4-piperidyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[1-[4-[(1-oxo-2-phenoxyethyl)amino]phenyl]-4-piperidinyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[1-[4-[(2-phenoxyacetyl)amino]phenyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[1-[4-[(2-phenoxyacetyl)amino]phenyl]-4-piperidyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C27H36N3O4+ MolecularWeight: 466.59244

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C2CCN(CC2)C3=CC=C(C=C3)NC(=O)COC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)C2CCN(CC2)C3=CC=C(C=C3)NC(=O)COC4=CC=CC=C4

InChI

InChI=1S/C27H35N3O4/c1-2-33-27(32)21-7-6-16-30(19-21)24-14-17-29(18-15-24)23-12-10-22(11-13-23)28-26(31)20-34-25-8-4-3-5-9-25/h3-5,8-13,21,24H,2,6-7,14-20H2,1H3,(H,28,31)/p+1/t21-/m0/s1