1-(thiophen-3-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-(thiophen-3-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-(3-thienylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-(3-thiophenylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(thiophen-3-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(3-thenyl)-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-ium-5-one Formula: C18H20F3N2OS+ MolecularWeight: 369.42441

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC=CC=C2C(F)(F)F)CC3=CSC=C3

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC=CC=C2C(F)(F)F)CC3=CSC=C3

InChI

InChI=1S/C18H19F3N2OS/c19-18(20,21)16-4-2-1-3-15(16)12-23-9-8-22(7-5-17(23)24)11-14-6-10-25-13-14/h1-4,6,10,13H,5,7-9,11-12H2/p+1