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

Systemtic Name: ethyl 4-[2-(azepan-1-ium-1-yl)ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzoic acid ethyl ester Formula: C17H25N2O3+ MolecularWeight: 305.392

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24N2O3/c1-2-22-17(21)14-7-9-15(10-8-14)18-16(20)13-19-11-5-3-4-6-12-19/h7-10H,2-6,11-13H2,1H3,(H,18,20)/p+1