5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane

C11H20N+ — CID 123805252

IUPAC5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane
SMILESC=CC1C[N+]2(C)CCC1CC2C
InChIInChI=1S/C11H20N/c1-4-10-8-12(3)6-5-11(10)7-9(12)2/h4,9-11H,1,5-8H2,2-3H3/q+1
InChIKeyBFMRQDQJZPKDLP-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.05
Rot. Bonds1

About 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane

5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 123805252) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane
PubChem CID123805252
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Name5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane
SMILESC=CC1C[N+]2(C)CCC1CC2C
InChIInChI=1S/C11H20N/c1-4-10-8-12(3)6-5-11(10)7-9(12)2/h4,9-11H,1,5-8H2,2-3H3/q+1
InChIKeyBFMRQDQJZPKDLP-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane (CID 123805252) is 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane is C=CC1C[N+]2(C)CCC1CC2C.
What is the InChIKey of 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is BFMRQDQJZPKDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N/c1-4-10-8-12(3)6-5-11(10)7-9(12)2/h4,9-11H,1,5-8H2,2-3H3/q+1.
What are the key properties of 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane?
5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 166.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,2-dimethyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 123805252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).