methyl 4-[2-(azepan-1-ium-1-yl)ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(azepan-1-ium-1-yl)ethanoylamino]benzoate Openeye Name: methyl 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzoic acid methyl ester Formula: C16H23N2O3+ MolecularWeight: 291.36542

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCCCCC2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCCCCC2

InChI

InChI=1S/C16H22N2O3/c1-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-2-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/p+1