4-[[4-(2-bromophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2-bromophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2-bromobenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(2-bromophenyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(2-bromobenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-bromobenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C20H21BrN3O+ MolecularWeight: 399.30424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2Br)CC3=CC=C(C=C3)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2Br)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H20BrN3O/c21-19-5-2-1-4-18(19)20(25)24-11-3-10-23(12-13-24)15-17-8-6-16(14-22)7-9-17/h1-2,4-9H,3,10-13,15H2/p+1