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

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

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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=C3

Isomeric SMILES

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

InChI

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