4-[[4-(5-nitropyridin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(5-nitropyridin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(5-nitro-2-pyridyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(5-nitropyridin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(5-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=NC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)C#N

Isomeric SMILES

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

InChI

InChI=1S/C18H19N5O2/c19-12-15-2-4-16(5-3-15)14-21-8-1-9-22(11-10-21)18-7-6-17(13-20-18)23(24)25/h2-7,13H,1,8-11,14H2/p+1