1-(thian-4-yl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-(thian-4-yl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-tetrahydrothiopyran-4-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-(4-thianyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(thian-4-yl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-tetrahydrothiopyran-4-yl-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-ium-5-one Formula: C18H24F3N2OS+ MolecularWeight: 373.45617

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Descriptors Computed from Structure

Canonical SMILES:

C1CSCCC1[NH+]2CCC(=O)N(CC2)CC3=CC=CC=C3C(F)(F)F

Isomeric SMILES

C1CSCCC1[NH+]2CCC(=O)N(CC2)CC3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C18H23F3N2OS/c19-18(20,21)16-4-2-1-3-14(16)13-23-10-9-22(8-5-17(23)24)15-6-11-25-12-7-15/h1-4,15H,5-13H2/p+1