3-[1-oxidanylidene-5-(3-phenylpyrrol-1-yl)-2,7-dihydro-1,4-diazepin-1-ium-3-yl]benzenecarbonitrile

Systemtic Name: 3-[1-oxidanylidene-5-(3-phenylpyrrol-1-yl)-2,7-dihydro-1,4-diazepin-1-ium-3-yl]benzenecarbonitrile Openeye Name: 3-[1-oxo-5-(3-phenylpyrrol-1-yl)-2,7-dihydro-1,4-diazepin-1-ium-3-yl]benzonitrile CAS Name: 3-[1-oxo-5-(3-phenyl-1-pyrrolyl)-2,7-dihydro-1,4-diazepin-1-ium-3-yl]benzonitrile IUPAC Name: 3-[1-oxo-5-(3-phenylpyrrol-1-yl)-2,7-dihydro-1,4-diazepin-1-ium-3-yl]benzonitrile Traditional Name: 3-[1-keto-5-(3-phenylpyrrol-1-yl)-2,7-dihydro-1,4-diazepin-1-ium-3-yl]benzonitrile Formula: C22H17N4O+ MolecularWeight: 353.39658

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N=C(C[N+]1=O)C2=CC=CC(=C2)C#N)N3C=CC(=C3)C4=CC=CC=C4

Isomeric SMILES

C1C=C(N=C(C[N+]1=O)C2=CC=CC(=C2)C#N)N3C=CC(=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H17N4O/c23-14-17-5-4-8-19(13-17)21-16-26(27)12-10-22(24-21)25-11-9-20(15-25)18-6-2-1-3-7-18/h1-11,13,15H,12,16H2/q+1