(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol

C9H18NO+ — CID 947883

IUPAC(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCC[N+]12CCC(CC1)[C@@H](O)C2
InChIInChI=1S/C9H18NO/c1-2-10-5-3-8(4-6-10)9(11)7-10/h8-9,11H,2-7H2,1H3/q+1/t8?,9-,10?/m0/s1
InChIKeyFPWWFVLCKJHJDG-KYHHOPLUSA-N
MW156.25 g/mol
LogP0.61
Rot. Bonds1

About (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol

(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 947883) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID947883
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCC[N+]12CCC(CC1)[C@@H](O)C2
InChIInChI=1S/C9H18NO/c1-2-10-5-3-8(4-6-10)9(11)7-10/h8-9,11H,2-7H2,1H3/q+1/t8?,9-,10?/m0/s1
InChIKeyFPWWFVLCKJHJDG-KYHHOPLUSA-N
XLogP0.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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 (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol (CID 947883) is (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol is CC[N+]12CCC(CC1)[C@@H](O)C2.
What is the InChIKey of (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is FPWWFVLCKJHJDG-KYHHOPLUSA-N. The full InChI is InChI=1S/C9H18NO/c1-2-10-5-3-8(4-6-10)9(11)7-10/h8-9,11H,2-7H2,1H3/q+1/t8?,9-,10?/m0/s1.
What are the key properties of (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol?
(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 156.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 947883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).