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

Systemtic Name: methyl 4-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzoate Openeye Name: methyl 4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[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=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

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

InChI

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