1-[2-(3,5-dimethylphenoxy)ethyl]-4-(phenylsulfonyl)piperazin-1-ium

Systemtic Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-4-(phenylsulfonyl)piperazin-1-ium Openeye Name: 1-(benzenesulfonyl)-4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-4-ium CAS Name: 1-(benzenesulfonyl)-4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-4-ium IUPAC Name: 1-(benzenesulfonyl)-4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-4-ium Traditional Name: 1-besyl-4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-4-ium Formula: C20H27N2O3S+ MolecularWeight: 375.50498

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N2O3S/c1-17-14-18(2)16-19(15-17)25-13-12-21-8-10-22(11-9-21)26(23,24)20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3/p+1