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109906-48-1 molecular structure
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(1R,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate

ChemBase ID: 177292
Molecular Formular: C20H24N2O3
Molecular Mass: 340.41616
Monoisotopic Mass: 340.17869264
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(ccn2)[C@H]([C@H]1[N@+]2(CC[C@@H](C1)[C@H](C2)C=C)[O-])O)OC
Canonical SMILES:
C=C[C@H]1C[N@+]2([O-])CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI:
InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+,22+/m0/s1
InChIKey:
WVDIZKMXQMCCAA-CURGQOQWSA-N

Cite this record

CBID:177292 http://www.chembase.cn/molecule-177292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
IUPAC Traditional name
(1R,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
Synonyms
(8α,9R)-6'-Methoxycinchonan-9-ol 1-Oxide
Quinine 1-Oxide
Quinine N-Oxide
CAS Number
109906-48-1
PubChem SID
164233202
PubChem CID
71751940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Q694015 external link Add to cart
PubChem 71751940 external link
Data Source Data ID Price
TRC
Q694015 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.320991  H Acceptors
H Donor LogD (pH = 5.5) 1.3496977 
LogD (pH = 7.4) 1.3885671  Log P 1.3890887 
Molar Refractivity 96.7385 cm3 Polarizability 38.44737 Å3
Polar Surface Area 69.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
134-136°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - Q694015 external link
A metabolite of Quinine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Small, D.L., J. Chem. Med., 22,1014 (1979)
  • • Guentert, T.W., et al.: Eur. J. Drug Metab. Pharmacokinet., 7, 31 (1979)
  • • Chang, Y.F., et al.: Neurochem. Res., 13, 455 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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