Chem
J-GLOBAL ID：201607010173329165   Nikkaji number：J3.462.332E

Pivalic acid (S)-(quinoline-4-yl)[1-benzyl-5-vinyl-1-azoniabicyclo[2.2.2]octane-2β-yl]methyl ester

ピバル酸(S)-(キノリン-4-イル)[1-ベンジル-5-ビニル-1-アゾニアビシクロ[2.2.2]オクタン-2β-イル]メチル
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： C31H37N[N+]O2
Molecular formula furigana： C31-H37-N2-O2
Molecular weight： 469.648
InChI： InChI=1S/C31H37N2O2/c1-5-23-21-33(20-22-11-7-6-8-12-22)18-16-24(23)19-28(33)29(35-30(34)31(2,3)4)26-15-17-32-27-14-10-9-13-25(26)27/h5-15,17,23-24,28-29H,1,16,18-21H2,2-4H3/q+1/t23?,24?,28-,29+,33?/m1/s1
InChI key： XCPXJQZVRLMZCP-ZFXJTZOJSA-N
SMILES： CC(C)(C)C(=O)O[C@H]([C@H]1CC2CC[N+]1(Cc1ccccc1)CC2C=C)c1ccnc2ccccc12
Systematic name  (3)：
  • ピバル酸(S)-(キノリン-4-イル)[1-ベンジル-5-ビニル-1-アゾニアビシクロ[2.2.2]オクタン-2β-イル]メチル
  • (2R)-1-ベンジル-2-[(S)-[(2,2-ジメチルプロパノイル)オキシ](キノリン-4-イル)メチル]-5-エテニル-1-アザビシクロ[2.2.2]オクタン-1-イウム
  • (2R)-1-benzyl-2-[(S)-[(2,2-dimethylpropanoyl)oxy](quinolin-4-yl)methyl]-5-ethenyl-1-azabicyclo[2.2.2]octan-1-ium
Other name (1)：
  • Pivalic acid (S)-(quinoline-4-yl)[1-benzyl-5-vinyl-1-azoniabicyclo[2.2.2]octane-2β-yl]methyl ester
Thsaurus map：
Thesaurus Map

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