4-[[4-(3-nitropyridin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(3-nitropyridin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3-nitro-2-pyridyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(3-nitropyridin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3-nitro-2-pyridyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C18H20N5O2+ MolecularWeight: 338.3837

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=C(C=CC=N2)[N+](=O)[O-])CC3=CC=C(C=C3)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C2=C(C=CC=N2)[N+](=O)[O-])CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C18H19N5O2/c19-13-15-4-6-16(7-5-15)14-21-9-2-10-22(12-11-21)18-17(23(24)25)3-1-8-20-18/h1,3-8H,2,9-12,14H2/p+1