3-(2-methoxyphenyl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,2-oxazole

Systemtic Name: 3-(2-methoxyphenyl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,2-oxazole Openeye Name: 3-(2-methoxyphenyl)-5-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]isoxazole CAS Name: 3-(2-methoxyphenyl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]isoxazole IUPAC Name: 3-(2-methoxyphenyl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,2-oxazole Traditional Name: 3-(2-methoxyphenyl)-5-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]isoxazole Formula: C23H28N3O4S+ MolecularWeight: 442.55112

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC(=NO3)C4=CC=CC=C4OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC(=NO3)C4=CC=CC=C4OC

InChI

InChI=1S/C23H27N3O4S/c1-18-8-10-20(11-9-18)31(27,28)26-13-5-12-25(14-15-26)17-19-16-22(24-30-19)21-6-3-4-7-23(21)29-2/h3-4,6-11,16H,5,12-15,17H2,1-2H3/p+1