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

Systemtic Name: methyl 4-[[(5R)-2-oxidanylidene-5-piperidin-1-ium-1-yl-azepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(5R)-2-oxo-5-piperidin-1-ium-1-yl-azepan-1-yl]methyl]benzoate CAS Name: 4-[[(5R)-2-oxo-5-(1-piperidin-1-iumyl)-1-azepanyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(5R)-2-oxo-5-piperidin-1-ium-1-ylazepan-1-yl]methyl]benzoate Traditional Name: 4-[[(5R)-2-keto-5-piperidin-1-ium-1-yl-azepan-1-yl]methyl]benzoic acid methyl ester Formula: C20H29N2O3+ MolecularWeight: 345.45586

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCC(CCC2=O)[NH+]3CCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CC[C@@H](CCC2=O)[NH+]3CCCCC3

InChI

InChI=1S/C20H28N2O3/c1-25-20(24)17-7-5-16(6-8-17)15-22-14-11-18(9-10-19(22)23)21-12-3-2-4-13-21/h5-8,18H,2-4,9-15H2,1H3/p+1/t18-/m1/s1