4-[[4-butyl-1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxidanylidene-piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-butyl-1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxidanylidene-piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-butyl-1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxo-piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-butyl-1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxo-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 4-[[4-butyl-1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-2-oxopiperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-butyl-1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-2-keto-piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C28H35N5O+2 MolecularWeight: 457.6104

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CC[N+](C(=O)C1)(CC2=CC=C(C=C2)C#N)C3=CC=CC(=C3C)C)CC4=CN=CN4

Isomeric SMILES

CCCC[N+]1(CC[N+](C(=O)C1)(CC2=CC=C(C=C2)C#N)C3=CC=CC(=C3C)C)CC4=CN=CN4

InChI

InChI=1S/C28H35N5O/c1-4-5-13-32(19-26-17-30-21-31-26)14-15-33(28(34)20-32,27-8-6-7-22(2)23(27)3)18-25-11-9-24(16-29)10-12-25/h6-12,17,21H,4-5,13-15,18-20H2,1-3H3,(H,30,31)/q+2