Chem
J-GLOBAL ID:200907003783105178   Nikkaji number:J1.890.673B

1,1′′-(2-Fluoro-1,3-phenylenebismethylene)bis[(9R)-9-(allyloxy)cinchonan-1-ium]

1,1′′-(2-フルオロ-1,3-フェニレンビスメチレン)ビス[(9R)-9-(アリルオキシ)シンコナン-1-イウム]
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C52H59FN2[N+]2O2
Molecular formula furigana: C52-H59-F-N4-O2
Molecular weight: 791.067
InChI: InChI=1S/C52H59FN4O2/c1-5-28-58-51(44-20-24-54-46-18-11-9-16-42(44)46)48-30-38-22-26-56(48,32-36(38)7-3)34-40-14-13-15-41(50(40)53)35-57-27-23-39(37(8-4)33-57)31-49(57)52(59-29-6-2)45-21-25-55-47-19-12-10-17-43(45)47/h5-21,24-25,36-39,48-49,51-52H,1-4,22-23,26-35H2/q+2/t36-,37-,38-,39-,48+,49+,51+,52+,56-,57-/m0/s1
InChI key: NQFHDZUHLYOYKJ-MXBINCPZSA-N
SMILES: Fc1c(C[N@@+]23CC[C@@H](C[C@@H]2[C@H](OCC=C)c2ccnc4ccccc24)[C@H](C3)C=C)cccc1C[N@@+]12CC[C@@H](C[C@@H]1[C@H](OCC=C)c1ccnc3ccccc13)[C@H](C2)C=C
Systematic name  (3):
  • 1,1′′-(2-フルオロ-1,3-フェニレンビスメチレン)ビス[(9R)-9-(アリルオキシ)シンコナン-1-イウム]
  • (1S,2R,4S,5R)-5-エテニル-1-[(3-{[(1S,2R,4S,5R)-5-エテニル-2-[(R)-(プロパ-2-エン-1-イルオキシ)(キノリン-4-イル)メチル]-1-アザビシクロ[2.2.2]オクタン-1-イウム-1-イル]メチル}-2-フルオロフェニル)メチル]-2-[(R)-(プロパ-2-エン-1-イルオキシ)(キノリン-4-イル)メチル]-1-アザビシクロ[2.2.2]オクタン-1-イウム
  • (1S,2R,4S,5R)-5-ethenyl-1-[(3-{[(1S,2R,4S,5R)-5-ethenyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-yl]methyl}-2-fluorophenyl)methyl]-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
Other name (1):
  • 1,1′′-(2-Fluoro-1,3-phenylenebismethylene)bis[(9R)-9-(allyloxy)cinchonan-1-ium]
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