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

Systemtic Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenyl-1,2-oxazole Openeye Name: 5-phenyl-3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]isoxazole CAS Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenylisoxazole IUPAC Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenyl-1,2-oxazole Traditional Name: 5-phenyl-3-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]isoxazole Formula: C22H26N3O3S+ MolecularWeight: 412.52514

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NOC(=C3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NOC(=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H25N3O3S/c1-18-8-10-21(11-9-18)29(26,27)25-13-5-12-24(14-15-25)17-20-16-22(28-23-20)19-6-3-2-4-7-19/h2-4,6-11,16H,5,12-15,17H2,1H3/p+1