methyl 4-[[(5R)-2-oxidanylidene-5-[4-(phenylmethyl)piperidin-1-ium-1-yl]azepan-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(5R)-2-oxidanylidene-5-[4-(phenylmethyl)piperidin-1-ium-1-yl]azepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(5R)-5-(4-benzylpiperidin-1-ium-1-yl)-2-oxo-azepan-1-yl]methyl]benzoate CAS Name: 4-[[(5R)-2-oxo-5-[4-(phenylmethyl)-1-piperidin-1-iumyl]-1-azepanyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(5R)-5-(4-benzylpiperidin-1-ium-1-yl)-2-oxoazepan-1-yl]methyl]benzoate Traditional Name: 4-[[(5R)-5-(4-benzylpiperidin-1-ium-1-yl)-2-keto-azepan-1-yl]methyl]benzoic acid methyl ester Formula: C27H35N2O3+ MolecularWeight: 435.5784

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCC(CCC2=O)[NH+]3CCC(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CC[C@@H](CCC2=O)[NH+]3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H34N2O3/c1-32-27(31)24-9-7-23(8-10-24)20-29-18-15-25(11-12-26(29)30)28-16-13-22(14-17-28)19-21-5-3-2-4-6-21/h2-10,22,25H,11-20H2,1H3/p+1/t25-/m1/s1