ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxidanylpyridin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxidanylpyridin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 5-[(2S)-2-(3-hydroxypyridin-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[(2S)-2-(3-hydroxy-1-pyridin-1-iumyl)-1-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2S)-2-(3-hydroxypyridin-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 5-[(2S)-2-(3-hydroxypyridin-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C17H21N2O4+ MolecularWeight: 317.35964

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)[N+]2=CC=CC(=C2)O)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)[C@H](C)[N+]2=CC=CC(=C2)O)C

InChI

InChI=1S/C17H20N2O4/c1-5-23-17(22)14-10(2)15(18-11(14)3)16(21)12(4)19-8-6-7-13(20)9-19/h6-9,12H,5H2,1-4H3,(H-,18,20,21,22)/p+1/t12-/m0/s1