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

Systemtic Name: [2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H20N2O4 MolecularWeight: 364.3945

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C21H20N2O4/c1-15-12-19(16(2)23(15)13-17-6-4-3-5-7-17)20(24)14-27-21(25)18-8-10-22(26)11-9-18/h3-12H,13-14H2,1-2H3