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

Systemtic Name: methyl 4-[[(5R)-2-oxidanylidene-5-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(5R)-2-oxo-5-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]methyl]benzoate CAS Name: 4-[[(5R)-2-oxo-5-[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]-1-azepanyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(5R)-2-oxo-5-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]methyl]benzoate Traditional Name: 4-[[(5R)-2-keto-5-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]methyl]benzoic acid methyl ester Formula: C25H33N4O3+ MolecularWeight: 437.55452

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCC(CCC2=O)[NH+]3CCN(CC3)CC4=CC=CC=N4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CC[C@@H](CCC2=O)[NH+]3CCN(CC3)CC4=CC=CC=N4

InChI

InChI=1S/C25H32N4O3/c1-32-25(31)21-7-5-20(6-8-21)18-29-13-11-23(9-10-24(29)30)28-16-14-27(15-17-28)19-22-4-2-3-12-26-22/h2-8,12,23H,9-11,13-19H2,1H3/p+1/t23-/m1/s1