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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C(N1)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C)C(=O)OC

Isomeric SMILES

CCC1=C(C(=C(N1)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C)C(=O)OC

InChI

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