diethyl 5-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate

Systemtic Name: diethyl 5-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: diethyl 5-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]benzene-1,3-dicarboxylic acid diethyl ester IUPAC Name: diethyl 5-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylic acid diethyl ester Formula: C23H30N4O5+2 MolecularWeight: 442.5081

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N4O5/c1-3-31-22(29)17-13-18(23(30)32-4-2)15-19(14-17)25-21(28)16-26-9-11-27(12-10-26)20-7-5-6-8-24-20/h5-8,13-15H,3-4,9-12,16H2,1-2H3,(H,25,28)/p+2