ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]ethanoyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]ethanoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 2,4-dimethyl-5-[2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]acetyl]-1H-pyrrole-3-carboxylate CAS Name: 2,4-dimethyl-5-[1-oxo-2-[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]ethyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]acetyl]-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-[2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]acetyl]-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C[NH+]2CCN(CC2)CC3=CC=CC=N3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)C[NH+]2CCN(CC2)CC3=CC=CC=N3)C

InChI

InChI=1S/C21H28N4O3/c1-4-28-21(27)19-15(2)20(23-16(19)3)18(26)14-25-11-9-24(10-12-25)13-17-7-5-6-8-22-17/h5-8,23H,4,9-14H2,1-3H3/p+1