3-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 3-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 3-[[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 3-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 3-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1C)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC(=C3)C#N)C)C

Isomeric SMILES

CC1=CC(=C(C(=C1C)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC(=C3)C#N)C)C

InChI

InChI=1S/C22H27N3O2S/c1-16-12-17(2)19(4)22(18(16)3)28(26,27)25-10-8-24(9-11-25)15-21-7-5-6-20(13-21)14-23/h5-7,12-13H,8-11,15H2,1-4H3/p+1