dimethyl 2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C21H26N4O5+2 MolecularWeight: 414.45494

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N4O5/c1-29-20(27)15-6-7-16(21(28)30-2)17(13-15)23-19(26)14-24-9-11-25(12-10-24)18-5-3-4-8-22-18/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)/p+2