4-[[4-[(4-chloranyl-1H-pyrrol-2-yl)carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(4-chloranyl-1H-pyrrol-2-yl)carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(4-chloro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(4-chloro-1H-pyrrol-2-yl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-chloro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-chloro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C18H20ClN4O+ MolecularWeight: 343.8306

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC(=CN2)Cl)CC3=CC=C(C=C3)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC(=CN2)Cl)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C18H19ClN4O/c19-16-10-17(21-12-16)18(24)23-7-1-6-22(8-9-23)13-15-4-2-14(11-20)3-5-15/h2-5,10,12,21H,1,6-9,13H2/p+1