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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCN(CC1=O)CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC=CC(=C4C)C

Isomeric SMILES

CCCC[N+]1(CCN(CC1=O)CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC=CC(=C4C)C

InChI

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