4-[2-[1-butyl-4-(2,3-dimethylphenyl)-3-oxidanylidene-piperazin-1-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzenecarbonitrile

Systemtic Name: 4-[2-[1-butyl-4-(2,3-dimethylphenyl)-3-oxidanylidene-piperazin-1-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzenecarbonitrile Openeye Name: 4-[2-[1-butyl-4-(2,3-dimethylphenyl)-3-oxo-piperazin-1-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile CAS Name: 4-[2-[1-butyl-4-(2,3-dimethylphenyl)-3-oxo-1-piperazin-1-iumyl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile IUPAC Name: 4-[2-[1-butyl-4-(2,3-dimethylphenyl)-3-oxopiperazin-1-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile Traditional Name: 4-[2-[1-butyl-4-(2,3-dimethylphenyl)-3-keto-piperazin-1-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile Formula: C28H34N5O+ MolecularWeight: 456.60246

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCN(C(=O)C1)C2=CC=CC(=C2C)C)C(CC3=CC=C(C=C3)C#N)C4=CN=CN4

Isomeric SMILES

CCCC[N+]1(CCN(C(=O)C1)C2=CC=CC(=C2C)C)C(CC3=CC=C(C=C3)C#N)C4=CN=CN4

InChI

InChI=1S/C28H34N5O/c1-4-5-14-33(15-13-32(28(34)19-33)26-8-6-7-21(2)22(26)3)27(25-18-30-20-31-25)16-23-9-11-24(17-29)12-10-23/h6-12,18,20,27H,4-5,13-16,19H2,1-3H3,(H,30,31)/q+1