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

Systemtic Name: ethyl 2,5-dimethyl-4-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 2,5-dimethyl-4-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate CAS Name: 2,5-dimethyl-4-[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2,5-dimethyl-4-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate Traditional Name: 2,5-dimethyl-4-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C21H28N3O3+ MolecularWeight: 370.46532

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O3/c1-4-27-21(26)20-16(3)22-15(2)19(20)18(25)14-23-10-12-24(13-11-23)17-8-6-5-7-9-17/h5-9,22H,4,10-14H2,1-3H3/p+1