methyl 4-[[(5R)-2-oxidanylidene-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(5R)-2-oxidanylidene-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(5R)-2-oxo-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-1-yl]methyl]benzoate CAS Name: 4-[[(5R)-2-oxo-5-[(3S)-3-phenyl-1-piperidin-1-iumyl]-1-azepanyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(5R)-2-oxo-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-1-yl]methyl]benzoate Traditional Name: 4-[[(5R)-2-keto-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-1-yl]methyl]benzoic acid methyl ester Formula: C26H33N2O3+ MolecularWeight: 421.55182

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCC(CCC2=O)[NH+]3CCCC(C3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CC[C@@H](CCC2=O)[NH+]3CCC[C@H](C3)C4=CC=CC=C4

InChI

InChI=1S/C26H32N2O3/c1-31-26(30)22-11-9-20(10-12-22)18-28-17-15-24(13-14-25(28)29)27-16-5-8-23(19-27)21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24H,5,8,13-19H2,1H3/p+1/t23-,24-/m1/s1