1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfonyl-propan-1-one

Systemtic Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfonyl-propan-1-one Openeye Name: 1-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-3-(p-tolylsulfonyl)propan-1-one CAS Name: 1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-3-(4-methylphenyl)sulfonyl-1-propanone IUPAC Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one Traditional Name: 1-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-3-tosyl-propan-1-one Formula: C22H29N2O3S+ MolecularWeight: 401.54226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3C

InChI

InChI=1S/C22H28N2O3S/c1-18-7-9-21(10-8-18)28(26,27)16-11-22(25)24-14-12-23(13-15-24)17-20-6-4-3-5-19(20)2/h3-10H,11-17H2,1-2H3/p+1