2-[4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(3,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-(3,5-dimethylbenzyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H24N3O2S+ MolecularWeight: 370.48846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)C

Isomeric SMILES

CC1=CC(=CC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)C

InChI

InChI=1S/C20H23N3O2S/c1-16-11-17(2)13-18(12-16)15-22-7-9-23(10-8-22)26(24,25)20-6-4-3-5-19(20)14-21/h3-6,11-13H,7-10,15H2,1-2H3/p+1