3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane

C14H28N+ — CID 5070234

IUPAC3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane
SMILESCC[N+]1(CC)CC2CCC(C)(C1)C2(C)C
InChIInChI=1S/C14H28N/c1-6-15(7-2)10-12-8-9-14(5,11-15)13(12,3)4/h12H,6-11H2,1-5H3/q+1
InChIKeyAJYXEKAMHHRQSR-UHFFFAOYSA-N
MW210.38 g/mol
LogP3.30
Rot. Bonds2

About 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane

3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane (PubChem CID 5070234) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane
PubChem CID5070234
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane
SMILESCC[N+]1(CC)CC2CCC(C)(C1)C2(C)C
InChIInChI=1S/C14H28N/c1-6-15(7-2)10-12-8-9-14(5,11-15)13(12,3)4/h12H,6-11H2,1-5H3/q+1
InChIKeyAJYXEKAMHHRQSR-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane (CID 5070234) is 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane is CC[N+]1(CC)CC2CCC(C)(C1)C2(C)C.
What is the InChIKey of 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane?
The InChIKey is AJYXEKAMHHRQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N/c1-6-15(7-2)10-12-8-9-14(5,11-15)13(12,3)4/h12H,6-11H2,1-5H3/q+1.
What are the key properties of 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane?
3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane has a molecular weight of 210.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 5070234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).