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

Systemtic Name: 3-cyclopropyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole Openeye Name: 3-cyclopropyl-5-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole CAS Name: 3-cyclopropyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole IUPAC Name: 3-cyclopropyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole Traditional Name: 3-cyclopropyl-5-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole Formula: C18H25N4O3S+ MolecularWeight: 377.4811

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NC(=NO3)C4CC4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NC(=NO3)C4CC4

InChI

InChI=1S/C18H24N4O3S/c1-14-3-7-16(8-4-14)26(23,24)22-10-2-9-21(11-12-22)13-17-19-18(20-25-17)15-5-6-15/h3-4,7-8,15H,2,5-6,9-13H2,1H3/p+1