1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethoxy]phenyl]ethanone

Systemtic Name: 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethoxy]phenyl]ethanone Openeye Name: 1-[2-[2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]ethoxy]phenyl]ethanone CAS Name: 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethoxy]phenyl]ethanone IUPAC Name: 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethoxy]phenyl]ethanone Traditional Name: 1-[2-[2-(4-tosyl-1,4-diazepan-1-ium-1-yl)ethoxy]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)CCOC3=CC=CC=C3C(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CCOC3=CC=CC=C3C(=O)C

InChI

InChI=1S/C22H28N2O4S/c1-18-8-10-20(11-9-18)29(26,27)24-13-5-12-23(14-15-24)16-17-28-22-7-4-3-6-21(22)19(2)25/h3-4,6-11H,5,12-17H2,1-2H3/p+1