3-(2-methylphenyl)-5-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole

Systemtic Name: 3-(2-methylphenyl)-5-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole Openeye Name: 5-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-3-(o-tolyl)-1,2,4-oxadiazole CAS Name: 3-(2-methylphenyl)-5-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole IUPAC Name: 3-(2-methylphenyl)-5-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole Traditional Name: 5-[(4-mesyl-1,4-diazepan-1-ium-1-yl)methyl]-3-(o-tolyl)-1,2,4-oxadiazole Formula: C16H23N4O3S+ MolecularWeight: 351.44382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NOC(=N2)C[NH+]3CCCN(CC3)S(=O)(=O)C

Isomeric SMILES

CC1=CC=CC=C1C2=NOC(=N2)C[NH+]3CCCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C16H22N4O3S/c1-13-6-3-4-7-14(13)16-17-15(23-18-16)12-19-8-5-9-20(11-10-19)24(2,21)22/h3-4,6-7H,5,8-12H2,1-2H3/p+1