4-[[1-(3-chlorophenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxidanylidene-piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[1-(3-chlorophenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxidanylidene-piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[1-(3-chlorophenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxo-piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[1-(3-chlorophenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxo-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[1-(3-chlorophenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxopiperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[1-(3-chlorophenyl)-4-(1H-imidazol-5-ylmethyl)-2-keto-piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H21ClN5O+ MolecularWeight: 406.88804

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](C(=O)CN1CC2=CN=CN2)(CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl

Isomeric SMILES

C1C[N+](C(=O)CN1CC2=CN=CN2)(CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C22H21ClN5O/c23-19-2-1-3-21(10-19)28(15-18-6-4-17(11-24)5-7-18)9-8-27(14-22(28)29)13-20-12-25-16-26-20/h1-7,10,12,16H,8-9,13-15H2,(H,25,26)/q+1