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

Systemtic Name: 4-[2-[4-butyl-4-(2,3-dimethylphenyl)-3-oxidanylidene-piperazin-4-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzenecarbonitrile Openeye Name: 4-[2-[4-butyl-4-(2,3-dimethylphenyl)-3-oxo-piperazin-4-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile CAS Name: 4-[2-[4-butyl-4-(2,3-dimethylphenyl)-3-oxo-1-piperazin-4-iumyl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile IUPAC Name: 4-[2-[4-butyl-4-(2,3-dimethylphenyl)-3-oxopiperazin-4-ium-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile Traditional Name: 4-[2-[4-butyl-4-(2,3-dimethylphenyl)-3-keto-piperazin-4-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(CC1=O)C(CC2=CC=C(C=C2)C#N)C3=CN=CN3)C4=CC=CC(=C4C)C

Isomeric SMILES

CCCC[N+]1(CCN(CC1=O)C(CC2=CC=C(C=C2)C#N)C3=CN=CN3)C4=CC=CC(=C4C)C

InChI

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