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

Systemtic Name: dimethyl 2-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[1-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C23H28N3O5+ MolecularWeight: 426.48552

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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)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C23H27N3O5/c1-30-22(28)18-8-9-19(23(29)31-2)20(14-18)24-21(27)16-26-12-10-25(11-13-26)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,27)/p+1