diethyl 5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

Systemtic Name: diethyl 5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate Openeye Name: diethyl 5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate CAS Name: 5-[[4-(4-fluorophenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester IUPAC Name: diethyl 5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate Traditional Name: 5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester Formula: C22H29FN3O4+ MolecularWeight: 418.481763

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F

InChI

InChI=1S/C22H28FN3O4/c1-4-29-21(27)19-15(3)20(22(28)30-5-2)24-18(19)14-25-10-12-26(13-11-25)17-8-6-16(23)7-9-17/h6-9,24H,4-5,10-14H2,1-3H3/p+1