dimethyl 5-[2-(azepan-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[2-(azepan-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-(azepan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C18H25N2O5+ MolecularWeight: 349.4015

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H24N2O5/c1-24-17(22)13-9-14(18(23)25-2)11-15(10-13)19-16(21)12-20-7-5-3-4-6-8-20/h9-11H,3-8,12H2,1-2H3,(H,19,21)/p+1