(2S)-3-(1-benzofuran-2-ylcarbonyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxidanylidene-2-pyridin-2-yl-2H-pyrrol-4-olate

Systemtic Name: (2S)-3-(1-benzofuran-2-ylcarbonyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxidanylidene-2-pyridin-2-yl-2H-pyrrol-4-olate Openeye Name: (2S)-3-(benzofuran-2-carbonyl)-1-[2-(dimethylammonio)ethyl]-5-oxo-2-(2-pyridyl)-2H-pyrrol-4-olate CAS Name: (2S)-3-[2-benzofuranyl(oxo)methyl]-1-[2-(dimethylammonio)ethyl]-5-oxo-2-(2-pyridinyl)-2H-pyrrol-4-olate IUPAC Name: (2S)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-pyridin-2-yl-2H-pyrrol-4-olate Traditional Name: (5S)-4-(benzofuran-2-carbonyl)-1-[2-(dimethylammonio)ethyl]-2-keto-5-(2-pyridyl)-3-pyrrolin-3-olate Formula: C22H21N3O4 MolecularWeight: 391.41984

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCN1C(C(=C(C1=O)[O-])C(=O)C2=CC3=CC=CC=C3O2)C4=CC=CC=N4

Isomeric SMILES

C[NH+](C)CCN1[C@@H](C(=C(C1=O)[O-])C(=O)C2=CC3=CC=CC=C3O2)C4=CC=CC=N4

InChI

InChI=1S/C22H21N3O4/c1-24(2)11-12-25-19(15-8-5-6-10-23-15)18(21(27)22(25)28)20(26)17-13-14-7-3-4-9-16(14)29-17/h3-10,13,19,27H,11-12H2,1-2H3/t19-/m1/s1