1-[(3-fluoranyl-4-isothiocyanato-phenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide

Systemtic Name: 1-[(3-fluoranyl-4-isothiocyanato-phenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide Openeye Name: 1-[(3-fluoro-4-isothiocyanato-phenyl)methyl]quinuclidin-1-ium bromide CAS Name: 1-[(3-fluoro-4-isothiocyanatophenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide IUPAC Name: 1-[(3-fluoro-4-isothiocyanatophenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide Traditional Name: 1-(3-fluoro-4-isothiocyanato-benzyl)quinuclidin-1-ium bromide Formula: C15H18BrFN2S MolecularWeight: 357.284223

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2)CC3=CC(=C(C=C3)N=C=S)F.[Br-]

Isomeric SMILES

C1C[N+]2(CCC1CC2)CC3=CC(=C(C=C3)N=C=S)F.[Br-]

InChI

InChI=1S/C15H18FN2S.BrH/c16-14-9-13(1-2-15(14)17-11-19)10-18-6-3-12(4-7-18)5-8-18;/h1-2,9,12H,3-8,10H2;1H/q+1;/p-1