sodium 1-azabicyclo[2.2.2]octane

C7H13NNa+ — CID 172740367

IUPACsodium 1-azabicyclo[2.2.2]octane
SMILESC1CN2CCC1CC2.[Na+]
InChIInChI=1S/C7H13N.Na/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;/q;+1
InChIKeyJABOKOIWMZEMGG-UHFFFAOYSA-N
MW134.18 g/mol
LogP-1.89
Rot. Bonds

About sodium 1-azabicyclo[2.2.2]octane

sodium 1-azabicyclo[2.2.2]octane (PubChem CID 172740367) has the molecular formula C7H13NNa+ and a molecular weight of 134.18 g/mol. Its IUPAC name is sodium 1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Namesodium 1-azabicyclo[2.2.2]octane
PubChem CID172740367
Molecular FormulaC7H13NNa+
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Namesodium 1-azabicyclo[2.2.2]octane
SMILESC1CN2CCC1CC2.[Na+]
InChIInChI=1S/C7H13N.Na/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;/q;+1
InChIKeyJABOKOIWMZEMGG-UHFFFAOYSA-N
XLogP-1.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

acetylene;1-azabicyclo[2.2.2]octane
CID 144774669
1-azabicyclo[2.2.2]octane;fluoroboronic acid
CID 68772236
1-azabicyclo[6.2.2]dodecane;methane
CID 157160878
1-azabicyclo[2.2.2]octane;prop-2-enoic acid
CID 126596403
4-oxa-1-azabicyclo[4.2.2]decane
CID 118209761
1-azabicyclo[2.2.2]octane;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 87993239
1-azabicyclo[8.8.8]hexacosane
CID 66583548
1,4-diazabicyclo[4.2.2]decane
CID 19908218
1-azabicyclo[3.2.2]nonane;1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;9-methyl-9-azabicyclo[3.3.1]nonane
CID 157076819
1-azabicyclo[2.2.1]heptane;2,2-dimethylpropane
CID 160816755
(3R)-1-azabicyclo[3.2.2]nonan-3-amine
CID 93499871
1-azabicyclo[2.2.2]octane;2H-tetrazole;2H-triazole
CID 162038803

Frequently Asked Questions

What is the IUPAC name of sodium 1-azabicyclo[2.2.2]octane?
The IUPAC name of sodium 1-azabicyclo[2.2.2]octane (CID 172740367) is sodium 1-azabicyclo[2.2.2]octane.
What is the SMILES notation for sodium 1-azabicyclo[2.2.2]octane?
The canonical SMILES for sodium 1-azabicyclo[2.2.2]octane is C1CN2CCC1CC2.[Na+].
What is the InChIKey of sodium 1-azabicyclo[2.2.2]octane?
The InChIKey is JABOKOIWMZEMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.Na/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;/q;+1.
What are the key properties of sodium 1-azabicyclo[2.2.2]octane?
sodium 1-azabicyclo[2.2.2]octane has a molecular weight of 134.18 g/mol, XLogP of -1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 172740367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).