ethyl 3-[(4-cyanophenyl)methoxy]-1-methyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-pyrrole-2-carboxylate

Systemtic Name: ethyl 3-[(4-cyanophenyl)methoxy]-1-methyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-pyrrole-2-carboxylate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-carbonyl)-3-[(4-cyanophenyl)methoxy]-1-methyl-pyrrole-2-carboxylate CAS Name: 3-[(4-cyanophenyl)methoxy]-1-methyl-4-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-2-pyrrolecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-carbonyl)-3-[(4-cyanophenyl)methoxy]-1-methylpyrrole-2-carboxylate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-carbonyl)-3-(4-cyanobenzyl)oxy-1-methyl-pyrrole-2-carboxylic acid ethyl ester Formula: C28H31N4O4+ MolecularWeight: 487.57014

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=CN1C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)OCC4=CC=C(C=C4)C#N

Isomeric SMILES

CCOC(=O)C1=C(C(=CN1C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)OCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C28H30N4O4/c1-3-35-28(34)25-26(36-20-23-11-9-21(17-29)10-12-23)24(19-30(25)2)27(33)32-15-13-31(14-16-32)18-22-7-5-4-6-8-22/h4-12,19H,3,13-16,18,20H2,1-2H3/p+1