2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane

C22H40N2 — CID 67223616

IUPAC2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane
SMILESC(CCCCC1CC2CCN1CC2)CCCC1CC2CCN1CC2
InChIInChI=1S/C22H40N2/c1(3-5-7-21-17-19-9-13-23(21)14-10-19)2-4-6-8-22-18-20-11-15-24(22)16-12-20/h19-22H,1-18H2
InChIKeyLKHXRXUKHVCECS-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.08
Rot. Bonds9

About 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane

2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane (PubChem CID 67223616) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane
PubChem CID67223616
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane
SMILESC(CCCCC1CC2CCN1CC2)CCCC1CC2CCN1CC2
InChIInChI=1S/C22H40N2/c1(3-5-7-21-17-19-9-13-23(21)14-10-19)2-4-6-8-22-18-20-11-15-24(22)16-12-20/h19-22H,1-18H2
InChIKeyLKHXRXUKHVCECS-UHFFFAOYSA-N
XLogP5.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane (CID 67223616) is 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane is C(CCCCC1CC2CCN1CC2)CCCC1CC2CCN1CC2.
What is the InChIKey of 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is LKHXRXUKHVCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2/c1(3-5-7-21-17-19-9-13-23(21)14-10-19)2-4-6-8-22-18-20-11-15-24(22)16-12-20/h19-22H,1-18H2.
What are the key properties of 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane?
2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 332.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1-azabicyclo[2.2.2]octan-2-yl)octyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 67223616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).