4-[[1-(2,3-dimethylphenyl)-4-(phenylcarbonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[1-(2,3-dimethylphenyl)-4-(phenylcarbonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-benzoyl-1-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-benzoyl-1-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-benzoyl-1-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-benzoyl-1-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C27H28N3O+ MolecularWeight: 410.53072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)[N+]2(CCN(CC2)C(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C#N)C

Isomeric SMILES

CC1=C(C(=CC=C1)[N+]2(CCN(CC2)C(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C27H28N3O/c1-21-7-6-10-26(22(21)2)30(20-24-13-11-23(19-28)12-14-24)17-15-29(16-18-30)27(31)25-8-4-3-5-9-25/h3-14H,15-18,20H2,1-2H3/q+1