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

Systemtic Name: dimethyl 2-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[2-[4-(4-fluorophenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C22H25FN3O5+ MolecularWeight: 430.449403

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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=C(C=C3)F

Isomeric SMILES

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

InChI

InChI=1S/C22H24FN3O5/c1-30-21(28)15-3-8-18(22(29)31-2)19(13-15)24-20(27)14-25-9-11-26(12-10-25)17-6-4-16(23)5-7-17/h3-8,13H,9-12,14H2,1-2H3,(H,24,27)/p+1