2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol

C9H18NO+ — CID 44607547

IUPAC2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol
SMILESOCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C9H18NO/c11-8-7-10-4-1-9(2-5-10)3-6-10/h9,11H,1-8H2/q+1
InChIKeyYXRSXQYDQQCXQE-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.61
Rot. Bonds2

About 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol

2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol (PubChem CID 44607547) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol.

Molecular Properties

Compound Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol
PubChem CID44607547
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol
SMILESOCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C9H18NO/c11-8-7-10-4-1-9(2-5-10)3-6-10/h9,11H,1-8H2/q+1
InChIKeyYXRSXQYDQQCXQE-UHFFFAOYSA-N
XLogP0.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol?
The IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol (CID 44607547) is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol.
What is the SMILES notation for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol?
The canonical SMILES for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol is OCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol?
The InChIKey is YXRSXQYDQQCXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO/c11-8-7-10-4-1-9(2-5-10)3-6-10/h9,11H,1-8H2/q+1.
What are the key properties of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol?
2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol has a molecular weight of 156.25 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethanol is sourced from PubChem (CID 44607547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).