3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane

C13H26N+ — CID 4226769

IUPAC3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane
SMILESCC[N+]1(C)CC2CCC(C)(C1)C2(C)C
InChIInChI=1S/C13H26N/c1-6-14(5)9-11-7-8-13(4,10-14)12(11,2)3/h11H,6-10H2,1-5H3/q+1
InChIKeyZCBWZIDLZUDXMT-UHFFFAOYSA-N
MW196.36 g/mol
LogP2.91
Rot. Bonds1

About 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane

3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane (PubChem CID 4226769) has the molecular formula C13H26N+ and a molecular weight of 196.36 g/mol. Its IUPAC name is 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane
PubChem CID4226769
Molecular FormulaC13H26N+
Molecular Weight196.36 g/mol
Exact Mass196.21
IUPAC Name3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane
SMILESCC[N+]1(C)CC2CCC(C)(C1)C2(C)C
InChIInChI=1S/C13H26N/c1-6-14(5)9-11-7-8-13(4,10-14)12(11,2)3/h11H,6-10H2,1-5H3/q+1
InChIKeyZCBWZIDLZUDXMT-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane (CID 4226769) is 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane is CC[N+]1(C)CC2CCC(C)(C1)C2(C)C.
What is the InChIKey of 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane?
The InChIKey is ZCBWZIDLZUDXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N/c1-6-14(5)9-11-7-8-13(4,10-14)12(11,2)3/h11H,6-10H2,1-5H3/q+1.
What are the key properties of 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane?
3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane has a molecular weight of 196.36 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 4226769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).