1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane

C18H38N2 — CID 157136289

IUPAC1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane
SMILESC1CC2CCC1CN2.C1CN2CCC1CC2.CC.CC
InChIInChI=1S/2C7H13N.2C2H6/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;2*1-2/h7H,1-6H2;6-8H,1-5H2;2*1-2H3
InChIKeyAJQVSYWVZJZENF-UHFFFAOYSA-N
MW282.52 g/mol
LogP4.30
Rot. Bonds

About 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane

1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane (PubChem CID 157136289) has the molecular formula C18H38N2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane
PubChem CID157136289
Molecular FormulaC18H38N2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC Name1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane
SMILESC1CC2CCC1CN2.C1CN2CCC1CC2.CC.CC
InChIInChI=1S/2C7H13N.2C2H6/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;2*1-2/h7H,1-6H2;6-8H,1-5H2;2*1-2H3
InChIKeyAJQVSYWVZJZENF-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane?
The IUPAC name of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane (CID 157136289) is 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane is C1CC2CCC1CN2.C1CN2CCC1CC2.CC.CC.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane?
The InChIKey is AJQVSYWVZJZENF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.2C2H6/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;2*1-2/h7H,1-6H2;6-8H,1-5H2;2*1-2H3.
What are the key properties of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane?
1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane has a molecular weight of 282.52 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane is sourced from PubChem (CID 157136289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).