ethyl 3,5-dimethyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-1H-pyrrole-2-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(N1)C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(N1)C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C

InChI

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