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

C14H28N2O — CID 21072622

IUPACbis(1-azabicyclo[2.2.2]octane);hydrate
SMILESC1CN2CCC1CC2.C1CN2CCC1CC2.O
InChIInChI=1S/2C7H13N.H2O/c2*1-4-8-5-2-7(1)3-6-8;/h2*7H,1-6H2;1H2
InChIKeyHKQQWBNKUNNQHJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.38
Rot. Bonds

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

bis(1-azabicyclo[2.2.2]octane);hydrate (PubChem CID 21072622) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is bis(1-azabicyclo[2.2.2]octane);hydrate.

Molecular Properties

Compound Namebis(1-azabicyclo[2.2.2]octane);hydrate
PubChem CID21072622
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Namebis(1-azabicyclo[2.2.2]octane);hydrate
SMILESC1CN2CCC1CC2.C1CN2CCC1CC2.O
InChIInChI=1S/2C7H13N.H2O/c2*1-4-8-5-2-7(1)3-6-8;/h2*7H,1-6H2;1H2
InChIKeyHKQQWBNKUNNQHJ-UHFFFAOYSA-N
XLogP1.38
TPSA37.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.38
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);hydrate?
The IUPAC name of bis(1-azabicyclo[2.2.2]octane);hydrate (CID 21072622) is bis(1-azabicyclo[2.2.2]octane);hydrate.
What is the SMILES notation for bis(1-azabicyclo[2.2.2]octane);hydrate?
The canonical SMILES for bis(1-azabicyclo[2.2.2]octane);hydrate is C1CN2CCC1CC2.C1CN2CCC1CC2.O.
What is the InChIKey of bis(1-azabicyclo[2.2.2]octane);hydrate?
The InChIKey is HKQQWBNKUNNQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.H2O/c2*1-4-8-5-2-7(1)3-6-8;/h2*7H,1-6H2;1H2.
What are the key properties of bis(1-azabicyclo[2.2.2]octane);hydrate?
bis(1-azabicyclo[2.2.2]octane);hydrate has a molecular weight of 240.39 g/mol, XLogP of 1.38, 0 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);hydrate is sourced from PubChem (CID 21072622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).