bis(1-azabicyclo[2.2.2]octane);butane

C18H36N2 — CID 70448144

IUPACbis(1-azabicyclo[2.2.2]octane);butane
SMILESC1CN2CCC1CC2.C1CN2CCC1CC2.CCCC
InChIInChI=1S/2C7H13N.C4H10/c2*1-4-8-5-2-7(1)3-6-8;1-3-4-2/h2*7H,1-6H2;3-4H2,1-2H3
InChIKeyIQEMDSQAODUGRL-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.01
Rot. Bonds1

About bis(1-azabicyclo[2.2.2]octane);butane

bis(1-azabicyclo[2.2.2]octane);butane (PubChem CID 70448144) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is bis(1-azabicyclo[2.2.2]octane);butane.

Molecular Properties

Compound Namebis(1-azabicyclo[2.2.2]octane);butane
PubChem CID70448144
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Namebis(1-azabicyclo[2.2.2]octane);butane
SMILESC1CN2CCC1CC2.C1CN2CCC1CC2.CCCC
InChIInChI=1S/2C7H13N.C4H10/c2*1-4-8-5-2-7(1)3-6-8;1-3-4-2/h2*7H,1-6H2;3-4H2,1-2H3
InChIKeyIQEMDSQAODUGRL-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(1-azabicyclo[2.2.2]octane);butane?
The IUPAC name of bis(1-azabicyclo[2.2.2]octane);butane (CID 70448144) is bis(1-azabicyclo[2.2.2]octane);butane.
What is the SMILES notation for bis(1-azabicyclo[2.2.2]octane);butane?
The canonical SMILES for bis(1-azabicyclo[2.2.2]octane);butane is C1CN2CCC1CC2.C1CN2CCC1CC2.CCCC.
What is the InChIKey of bis(1-azabicyclo[2.2.2]octane);butane?
The InChIKey is IQEMDSQAODUGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.C4H10/c2*1-4-8-5-2-7(1)3-6-8;1-3-4-2/h2*7H,1-6H2;3-4H2,1-2H3.
What are the key properties of bis(1-azabicyclo[2.2.2]octane);butane?
bis(1-azabicyclo[2.2.2]octane);butane has a molecular weight of 280.50 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-azabicyclo[2.2.2]octane);butane is sourced from PubChem (CID 70448144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).