1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]phenyl]ethanone

Systemtic Name: 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]phenyl]ethanone Openeye Name: 1-[4-methoxy-3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]phenyl]ethanone CAS Name: 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]phenyl]ethanone IUPAC Name: 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]phenyl]ethanone Traditional Name: 1-[4-methoxy-3-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]phenyl]ethanone Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=C(C=CC(=C3)C(=O)C)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=C(C=CC(=C3)C(=O)C)OC

InChI

InChI=1S/C22H28N2O4S/c1-17-5-8-21(9-6-17)29(26,27)24-12-4-11-23(13-14-24)16-20-15-19(18(2)25)7-10-22(20)28-3/h5-10,15H,4,11-14,16H2,1-3H3/p+1