(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-5-oxidanylidene-3,4-dihydropyrrol-2-olate

Systemtic Name: (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-5-oxidanylidene-3,4-dihydropyrrol-2-olate Openeye Name: (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-5-oxo-3,4-dihydropyrrol-2-olate CAS Name: (3S)-3-[4-(1H-benzimidazol-2-yl)-1-piperidin-1-iumyl]-5-oxo-3,4-dihydropyrrol-2-olate IUPAC Name: (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-5-oxo-3,4-dihydropyrrol-2-olate Traditional Name: (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-5-keto-1-pyrrolin-2-olate Formula: C16H18N4O2 MolecularWeight: 298.33972

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1C2=NC3=CC=CC=C3N2)C4CC(=O)N=C4[O-]

Isomeric SMILES

C1C[NH+](CCC1C2=NC3=CC=CC=C3N2)[C@H]4CC(=O)N=C4[O-]

InChI

InChI=1S/C16H18N4O2/c21-14-9-13(16(22)19-14)20-7-5-10(6-8-20)15-17-11-3-1-2-4-12(11)18-15/h1-4,10,13H,5-9H2,(H,17,18)(H,19,21,22)/t13-/m0/s1