methyl 2-[[5-oxidanylidene-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-yl]carbonyl]benzoate

Systemtic Name: methyl 2-[[5-oxidanylidene-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-yl]carbonyl]benzoate Openeye Name: methyl 2-[5-oxo-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepane-1-carbonyl]benzoate CAS Name: 2-[oxo-[5-oxo-4-[2-(1-piperidin-1-iumyl)ethyl]-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[5-oxo-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepane-1-carbonyl]benzoate Traditional Name: 2-[5-keto-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepane-1-carbonyl]benzoic acid methyl ester Formula: C21H30N3O4+ MolecularWeight: 388.4806

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1C(=O)N2CCC(=O)N(CC2)CC[NH+]3CCCCC3

Isomeric SMILES

COC(=O)C1=CC=CC=C1C(=O)N2CCC(=O)N(CC2)CC[NH+]3CCCCC3

InChI

InChI=1S/C21H29N3O4/c1-28-21(27)18-8-4-3-7-17(18)20(26)24-12-9-19(25)23(15-16-24)14-13-22-10-5-2-6-11-22/h3-4,7-8H,2,5-6,9-16H2,1H3/p+1