1-(4-methyl-3-nitro-phenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium

Systemtic Name: 1-(4-methyl-3-nitro-phenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium Openeye Name: 1-(4-methyl-3-nitro-phenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium CAS Name: 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium IUPAC Name: 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium Traditional Name: 1-(4-methyl-3-nitro-phenyl)sulfonyl-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-4-ium Formula: C20H23F3N3O4S+ MolecularWeight: 458.47453

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H22F3N3O4S/c1-15-3-8-18(13-19(15)26(27)28)31(29,30)25-10-2-9-24(11-12-25)14-16-4-6-17(7-5-16)20(21,22)23/h3-8,13H,2,9-12,14H2,1H3/p+1