4-[[4-[(5-nitro-2-oxidanylidene-1H-pyridin-3-yl)carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(5-nitro-2-oxidanylidene-1H-pyridin-3-yl)carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(5-nitro-2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(5-nitro-2-oxo-1H-pyridin-3-yl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(5-nitro-2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-keto-5-nitro-1H-pyridine-3-carbonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C19H20N5O4+ MolecularWeight: 382.3932

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC(=CNC2=O)[N+](=O)[O-])CC3=CC=C(C=C3)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC(=CNC2=O)[N+](=O)[O-])CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C19H19N5O4/c20-11-14-2-4-15(5-3-14)13-22-6-1-7-23(9-8-22)19(26)17-10-16(24(27)28)12-21-18(17)25/h2-5,10,12H,1,6-9,13H2,(H,21,25)/p+1