3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol

C13H18NO+ — CID 4105317

IUPAC3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccccc2)C[NH+]2CCC1CC2
InChIInChI=1S/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1
InChIKeyZVLGYAHPSXELHP-UHFFFAOYSA-O
MW204.29 g/mol
LogP0.18
Rot. Bonds1

About 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol

3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 4105317) has the molecular formula C13H18NO+ and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID4105317
Molecular FormulaC13H18NO+
Molecular Weight204.29 g/mol
Exact Mass204.14
IUPAC Name3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccccc2)C[NH+]2CCC1CC2
InChIInChI=1S/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1
InChIKeyZVLGYAHPSXELHP-UHFFFAOYSA-O
XLogP0.18
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011
(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
cis-(1R,2R)-1,2-diphenylcyclopropan-1-ol
CID 165358316
(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
cis-(1R,2S)-2-amino-1-phenylcyclopentan-1-ol
CID 92978161
(1S,2S,3S)-2,3-bis(hydroxymethyl)-1-phenylcyclobutan-1-ol
CID 10560294
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
2-phenylbicyclo[2.2.1]heptane-2,5-diol
CID 59556115
(1S,8R,9S)-9-phenyltricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
CID 98477563
(1R,2S,5R)-2,5-dimethyl-1-phenylcyclohexan-1-ol
CID 124672757
4-tert-butyl-2-methoxy-1-phenylcyclohexan-1-ol
CID 53463289

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol (CID 4105317) is 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol is OC1(c2ccccc2)C[NH+]2CCC1CC2.
What is the InChIKey of 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is ZVLGYAHPSXELHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1.
What are the key properties of 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol?
3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 204.29 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 4105317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).