3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride

C12H24ClN — CID 13421

IUPAC3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride
SMILESCC[NH+]1CC2CCC(C)(C1)C2(C)C.[Cl-]
InChIInChI=1S/C12H23N.ClH/c1-5-13-8-10-6-7-12(4,9-13)11(10,2)3;/h10H,5-9H2,1-4H3;1H
InChIKeyBTQCGGASMLMWSI-UHFFFAOYSA-N
MW217.78 g/mol
LogP-1.65
Rot. Bonds1

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

3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride (PubChem CID 13421) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride.

Molecular Properties

Compound Name3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride
PubChem CID13421
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride
SMILESCC[NH+]1CC2CCC(C)(C1)C2(C)C.[Cl-]
InChIInChI=1S/C12H23N.ClH/c1-5-13-8-10-6-7-12(4,9-13)11(10,2)3;/h10H,5-9H2,1-4H3;1H
InChIKeyBTQCGGASMLMWSI-UHFFFAOYSA-N
XLogP-1.65
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

3-Azoniabicyclo(3.2.1)octane, 1,3,3,8,8-pentamethyl-, iodide
CID 13659
3-Ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane
CID 16187412
3,3-Diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane
CID 16187413
Camphidine
CID 101681
3-Ethyl-1,3,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-3-ium
CID 4226769
3-Azabicyclo[3.2.1]octane, 1,8,8-trimethyl-, (+)-
CID 536556
3-Azabicyclo(3.2.1)octane, 1,3,8,8-tetramethyl-, hydrochloride
CID 13644
2-Azabicyclo(3.2.1)octane, 3,4,4-trimethyl-
CID 46833
3-Azabicyclo(3.2.1)octane-3-methanol, 1,8,8-trimethyl-, hydrochloride
CID 56412
(1R,5S)-1,8,8-trimethyl-3-azabicyclo(3.2.1)octane hydrochloride
CID 57512775
1,3,3,8,8-Pentamethyl-3-azoniabicyclo[3.2.1]octane
CID 13660
3,3-Diethyl-5,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane;iodide
CID 5070234

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride?
The IUPAC name of 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride (CID 13421) is 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride.
What is the SMILES notation for 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride?
The canonical SMILES for 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride is CC[NH+]1CC2CCC(C)(C1)C2(C)C.[Cl-].
What is the InChIKey of 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride?
The InChIKey is BTQCGGASMLMWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.ClH/c1-5-13-8-10-6-7-12(4,9-13)11(10,2)3;/h10H,5-9H2,1-4H3;1H.
What are the key properties of 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride?
3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride has a molecular weight of 217.78 g/mol, XLogP of -1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane chloride is sourced from PubChem (CID 13421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).