ethyl 4-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H28N3O3+ MolecularWeight: 370.46532

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)C2=C(N(C(=C2)C)C3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)C2=C(N(C(=C2)C)C3=CC=CC=C3)C

InChI

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