dimethyl 5-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H26N3O5+ MolecularWeight: 412.45894

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O5/c1-29-21(27)16-12-17(22(28)30-2)14-18(13-16)23-20(26)15-24-8-10-25(11-9-24)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,26)/p+1