Chem
J-GLOBAL ID:200907018382916871   Nikkaji number:J2.238.971H

1,1′′-[1,3-Phenylenebis(methylene)]bis[(9S)-3-desvinyl-1-azoniacinchonan-9-ol]

1,1′′-[1,3-フェニレンビス(メチレン)]ビス[(9S)-3-デスビニル-1-アゾニアシンコナン-9-オール]
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: C42H48N2[N+]2O2
Molecular formula furigana: C42-H48-N4-O2
Molecular weight: 640.871
InChI: InChI=1S/C42H48N4O2/c47-41(35-12-18-43-37-10-3-1-8-33(35)37)39-25-29-14-20-45(39,21-15-29)27-31-6-5-7-32(24-31)28-46-22-16-30(17-23-46)26-40(46)42(48)36-13-19-44-38-11-4-2-9-34(36)38/h1-13,18-19,24,29-30,39-42,47-48H,14-17,20-23,25-28H2/q+2/t29-,30-,39-,40-,41+,42+,45+,46+/m1/s1
InChI key: HAMUPUUVNSOFFF-MKTDRAEISA-N
SMILES: O[C@H]([C@H]1C[C@H]2CC[N@+]1(Cc1cccc(C[N@@+]34CC[C@@H](CC3)C[C@@H]4[C@@H](O)c3ccnc4ccccc34)c1)CC2)c1ccnc2ccccc12
Systematic name  (3):
  • 1,1′′-[1,3-フェニレンビス(メチレン)]ビス[(9S)-3-デスビニル-1-アゾニアシンコナン-9-オール]
  • (1r,2R)-2-[(S)-ヒドロキシ(キノリン-4-イル)メチル]-1-[(3-{[(1r,2R)-2-[(S)-ヒドロキシ(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}フェニル)メチル]-1-アザビシクロ[2.2.2]オクタン-1-イウム
  • (1r,2R)-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-[(3-{[(1r,2R)-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-yl]methyl}phenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
Other name (1):
  • 1,1′′-[1,3-Phenylenebis(methylene)]bis[(9S)-3-desvinyl-1-azoniacinchonan-9-ol]
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