[1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[[3,4,5-tris(fluoranyl)phenyl]methyl]carbamate bromide

Systemtic Name: [1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[[3,4,5-tris(fluoranyl)phenyl]methyl]carbamate bromide Openeye Name: [1-[2-oxo-2-(2-thienyl)ethyl]quinuclidin-1-ium-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide CAS Name: N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamic acid [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester bromide IUPAC Name: [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide Traditional Name: N-(3-fluorophenyl)-N-(3,4,5-trifluorobenzyl)carbamic acid [1-[2-keto-2-(2-thienyl)ethyl]quinuclidin-1-ium-3-yl] ester bromide Formula: C27H25BrF4N2O3S MolecularWeight: 613.461613

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)N(CC3=CC(=C(C(=C3)F)F)F)C4=CC(=CC=C4)F)CC(=O)C5=CC=CS5.[Br-]

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)N(CC3=CC(=C(C(=C3)F)F)F)C4=CC(=CC=C4)F)CC(=O)C5=CC=CS5.[Br-]

InChI

InChI=1S/C27H25F4N2O3S.BrH/c28-19-3-1-4-20(13-19)32(14-17-11-21(29)26(31)22(30)12-17)27(35)36-24-16-33(8-6-18(24)7-9-33)15-23(34)25-5-2-10-37-25;/h1-5,10-13,18,24H,6-9,14-16H2;1H/q+1;/p-1