3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane

C11H22N+ — CID 123400592

IUPAC3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane
SMILESCCC1CC2(C)CC[N+](C)(C1)C2
InChIInChI=1S/C11H22N/c1-4-10-7-11(2)5-6-12(3,8-10)9-11/h10H,4-9H2,1-3H3/q+1
InChIKeyUEVTULBNONWWBQ-UHFFFAOYSA-N
MW168.30 g/mol
LogP2.27
Rot. Bonds1

About 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane

3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane (PubChem CID 123400592) has the molecular formula C11H22N+ and a molecular weight of 168.30 g/mol. Its IUPAC name is 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane
PubChem CID123400592
Molecular FormulaC11H22N+
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane
SMILESCCC1CC2(C)CC[N+](C)(C1)C2
InChIInChI=1S/C11H22N/c1-4-10-7-11(2)5-6-12(3,8-10)9-11/h10H,4-9H2,1-3H3/q+1
InChIKeyUEVTULBNONWWBQ-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-1-azoniabicyclo[3.2.1]octane iodide
CID 10635515
3-ethyl-1,1-dimethylazetidin-1-ium
CID 130263001
2-ethylspiro[3.3]heptane
CID 123395058
2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium
CID 3782715
1-ethyl-4-methyl-1-azoniabicyclo[2.2.1]heptane
CID 10923506
azane;3,7-diethyl-5-methyl-1-azabicyclo[3.2.1]octane
CID 139489838
2-ethyl-7-[(1-methylcyclopropyl)methyl]-7-azaspiro[3.5]nonane
CID 171656955
1,3-diethyl-1-methylcyclobutane
CID 21053928
ethane;3-ethyl-8-azaspiro[4.5]decane
CID 170578114
acetylene;4-ethyl-1,1-dimethylcyclohexane
CID 142009722
6-ethylcycloheptane-1,1,2,2,3,3,4,4-octol
CID 174342158
ethane;7-ethyl-2-methylspiro[3.5]nonane
CID 144515680

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane (CID 123400592) is 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane is CCC1CC2(C)CC[N+](C)(C1)C2.
What is the InChIKey of 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane?
The InChIKey is UEVTULBNONWWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N/c1-4-10-7-11(2)5-6-12(3,8-10)9-11/h10H,4-9H2,1-3H3/q+1.
What are the key properties of 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane?
3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane has a molecular weight of 168.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,5-dimethyl-1-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 123400592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).