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

Systemtic Name: dimethyl 5-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[2-[4-(4-fluorophenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H25FN3O5+ MolecularWeight: 430.449403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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