2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol

C11H20NO+ — CID 24801545

IUPAC2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol
SMILESC[N+]1(C)[C@@H]2CC[C@H]1C/C(=C\CO)C2
InChIInChI=1S/C11H20NO/c1-12(2)10-3-4-11(12)8-9(7-10)5-6-13/h5,10-11,13H,3-4,6-8H2,1-2H3/q+1/b9-5-/t10-,11+/m1/s1
InChIKeyWVYGMCOTHQHTNQ-NVIAFKCQSA-N
MW182.29 g/mol
LogP1.31
Rot. Bonds1

About 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol

2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol (PubChem CID 24801545) has the molecular formula C11H20NO+ and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol.

Molecular Properties

Compound Name2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol
PubChem CID24801545
Molecular FormulaC11H20NO+
Molecular Weight182.29 g/mol
Exact Mass182.15
IUPAC Name2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol
SMILESC[N+]1(C)[C@@H]2CC[C@H]1C/C(=C\CO)C2
InChIInChI=1S/C11H20NO/c1-12(2)10-3-4-11(12)8-9(7-10)5-6-13/h5,10-11,13H,3-4,6-8H2,1-2H3/q+1/b9-5-/t10-,11+/m1/s1
InChIKeyWVYGMCOTHQHTNQ-NVIAFKCQSA-N
XLogP1.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol with MolForge

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Related Compounds

3-(2-Ethoxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane
CID 123344165
(2E)-2-(1,2-dimethylpiperidin-4-ylidene)ethanol
CID 132157774
2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]ethanol
CID 11084268
2-(8-Methyl-8-azabicyclo[3.2.1]octan-3-ylidene)ethanol
CID 85393217
(1Z)-1-(1,2-dimethylpiperidin-4-ylidene)propan-2-ol
CID 103971047
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-ylidene)propan-2-ol
CID 103971088
(1Z)-1-(3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ylidene)propan-2-ol
CID 103971426
(1Z)-1-(2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ylidene)propan-2-ol
CID 103971446
(Z)-4-(1-methylpyrrolidin-2-yl)but-2-en-1-ol
CID 117266021
(Z)-4-(1-ethylpyrrolidin-2-yl)but-2-en-1-ol
CID 117266022
(Z)-4-(1-propan-2-ylpyrrolidin-2-yl)but-2-en-1-ol
CID 117266023
(Z)-4-(1-methylpiperidin-2-yl)but-2-en-1-ol
CID 117266027

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol?
The IUPAC name of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol (CID 24801545) is 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol.
What is the SMILES notation for 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol?
The canonical SMILES for 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol is C[N+]1(C)[C@@H]2CC[C@H]1C/C(=C\CO)C2.
What is the InChIKey of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol?
The InChIKey is WVYGMCOTHQHTNQ-NVIAFKCQSA-N. The full InChI is InChI=1S/C11H20NO/c1-12(2)10-3-4-11(12)8-9(7-10)5-6-13/h5,10-11,13H,3-4,6-8H2,1-2H3/q+1/b9-5-/t10-,11+/m1/s1.
What are the key properties of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol?
2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol has a molecular weight of 182.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-ylidene]ethanol is sourced from PubChem (CID 24801545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).