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

Systemtic Name: methyl 2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzoate Openeye Name: methyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid methyl ester Formula: C19H24N4O3+2 MolecularWeight: 356.41886

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C19H22N4O3/c1-26-19(25)15-6-2-3-7-16(15)21-18(24)14-22-10-12-23(13-11-22)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3,(H,21,24)/p+2