1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane

C11H22NO+ — CID 69236092

IUPAC1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane
SMILESCCOCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C11H22NO/c1-2-13-10-9-12-6-3-11(4-7-12)5-8-12/h11H,2-10H2,1H3/q+1
InChIKeyWEOQQJLACXSRGG-UHFFFAOYSA-N
MW184.30 g/mol
LogP1.65
Rot. Bonds4

About 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane

1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane (PubChem CID 69236092) has the molecular formula C11H22NO+ and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane
PubChem CID69236092
Molecular FormulaC11H22NO+
Molecular Weight184.30 g/mol
Exact Mass184.17
IUPAC Name1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane
SMILESCCOCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C11H22NO/c1-2-13-10-9-12-6-3-11(4-7-12)5-8-12/h11H,2-10H2,1H3/q+1
InChIKeyWEOQQJLACXSRGG-UHFFFAOYSA-N
XLogP1.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane (CID 69236092) is 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane is CCOCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane?
The InChIKey is WEOQQJLACXSRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO/c1-2-13-10-9-12-6-3-11(4-7-12)5-8-12/h11H,2-10H2,1H3/q+1.
What are the key properties of 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane?
1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane has a molecular weight of 184.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 69236092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).