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

Systemtic Name: ethanedioate; 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; oxalate CAS Name: 4-[[2-[4-(cyanomethyl)-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]benzoic acid methyl ester; oxalate IUPAC Name: methyl 4-[[2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate; oxalate Traditional Name: 4-[[2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoic acid methyl ester; oxalate Formula: C18H22N4O7 MolecularWeight: 406.38988

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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.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

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

InChI

InChI=1S/C16H20N4O3.C2H2O4/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;3-1(4)2(5)6/h2-5H,7-12H2,1H3,(H,18,21);(H,3,4)(H,5,6)