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

Systemtic Name: 4-[[4-butyl-4-(1H-imidazol-5-ylmethyl)-1-(2-methylphenyl)-2-oxidanylidene-piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-butyl-4-(1H-imidazol-5-ylmethyl)-1-(o-tolyl)-2-oxo-piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-butyl-4-(1H-imidazol-5-ylmethyl)-1-(2-methylphenyl)-2-oxo-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 4-[[4-butyl-4-(1H-imidazol-5-ylmethyl)-1-(2-methylphenyl)-2-oxopiperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-butyl-4-(1H-imidazol-5-ylmethyl)-2-keto-1-(o-tolyl)piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C27H33N5O+2 MolecularWeight: 443.58382

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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)CC4=CN=CN4

Isomeric SMILES

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

InChI

InChI=1S/C27H33N5O/c1-3-4-13-31(19-25-17-29-21-30-25)14-15-32(27(33)20-31,26-8-6-5-7-22(26)2)18-24-11-9-23(16-28)10-12-24/h5-12,17,21H,3-4,13-15,18-20H2,1-2H3,(H,29,30)/q+2