1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane

C17H34N4 — CID 66810183

IUPAC1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2.CCCCCC1CN2CCN1CC2
InChIInChI=1S/C11H22N2.C6H12N2/c1-2-3-4-5-11-10-12-6-8-13(11)9-7-12;1-2-8-5-3-7(1)4-6-8/h11H,2-10H2,1H3;1-6H2
InChIKeyOUNSISNMGAMKLH-UHFFFAOYSA-N
MW294.49 g/mol
LogP1.18
Rot. Bonds4

About 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane

1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane (PubChem CID 66810183) has the molecular formula C17H34N4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane
PubChem CID66810183
Molecular FormulaC17H34N4
Molecular Weight294.49 g/mol
Exact Mass294.28
IUPAC Name1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2.CCCCCC1CN2CCN1CC2
InChIInChI=1S/C11H22N2.C6H12N2/c1-2-3-4-5-11-10-12-6-8-13(11)9-7-12;1-2-8-5-3-7(1)4-6-8/h11H,2-10H2,1H3;1-6H2
InChIKeyOUNSISNMGAMKLH-UHFFFAOYSA-N
XLogP1.18
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane (CID 66810183) is 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane is C1CN2CCN1CC2.CCCCCC1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is OUNSISNMGAMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.C6H12N2/c1-2-3-4-5-11-10-12-6-8-13(11)9-7-12;1-2-8-5-3-7(1)4-6-8/h11H,2-10H2,1H3;1-6H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane?
1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 294.49 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;2-pentyl-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 66810183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).