4-[[4-(3-nitrophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(3-nitrophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3-nitrobenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(3-nitrophenyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(3-nitrobenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3-nitrobenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C20H21N4O3+ MolecularWeight: 365.40574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O3/c21-14-16-5-7-17(8-6-16)15-22-9-2-10-23(12-11-22)20(25)18-3-1-4-19(13-18)24(26)27/h1,3-8,13H,2,9-12,15H2/p+1