4-docosyl-1-azabicyclo[2.2.2]octane

C29H57N — CID 21224577

IUPAC4-docosyl-1-azabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)CC2
InChIInChI=1S/C29H57N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-23-26-30(27-24-29)28-25-29/h2-28H2,1H3
InChIKeyGYTWCBZVHKDHET-UHFFFAOYSA-N
MW419.78 g/mol
LogP9.68
Rot. Bonds21

About 4-docosyl-1-azabicyclo[2.2.2]octane

4-docosyl-1-azabicyclo[2.2.2]octane (PubChem CID 21224577) has the molecular formula C29H57N and a molecular weight of 419.78 g/mol. Its IUPAC name is 4-docosyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-docosyl-1-azabicyclo[2.2.2]octane
PubChem CID21224577
Molecular FormulaC29H57N
Molecular Weight419.78 g/mol
Exact Mass419.45
IUPAC Name4-docosyl-1-azabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)CC2
InChIInChI=1S/C29H57N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-23-26-30(27-24-29)28-25-29/h2-28H2,1H3
InChIKeyGYTWCBZVHKDHET-UHFFFAOYSA-N
XLogP9.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.78
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-docosyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-docosyl-1-azabicyclo[2.2.2]octane (CID 21224577) is 4-docosyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-docosyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-docosyl-1-azabicyclo[2.2.2]octane is CCCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)CC2.
What is the InChIKey of 4-docosyl-1-azabicyclo[2.2.2]octane?
The InChIKey is GYTWCBZVHKDHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-23-26-30(27-24-29)28-25-29/h2-28H2,1H3.
What are the key properties of 4-docosyl-1-azabicyclo[2.2.2]octane?
4-docosyl-1-azabicyclo[2.2.2]octane has a molecular weight of 419.78 g/mol, XLogP of 9.68, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-docosyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 21224577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).