methyl 4-[2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[4-(cyanomethyl)-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C16H22N4O3+2 MolecularWeight: 318.37088

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC#N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC#N

InChI

InChI=1S/C16H20N4O3/c1-23-16(22)13-2-4-14(5-3-13)18-15(21)12-20-10-8-19(7-6-17)9-11-20/h2-5H,7-12H2,1H3,(H,18,21)/p+2