2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane

C18H35N — CID 176515693

IUPAC2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane
SMILESCCCCCCC1(CCCCC)CC2CCN1CC2
InChIInChI=1S/C18H35N/c1-3-5-7-9-13-18(12-8-6-4-2)16-17-10-14-19(18)15-11-17/h17H,3-16H2,1-2H3
InChIKeyKFIHHLGHLTVPFT-UHFFFAOYSA-N
MW265.48 g/mol
LogP5.39
Rot. Bonds9

About 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane

2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane (PubChem CID 176515693) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane
PubChem CID176515693
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Name2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane
SMILESCCCCCCC1(CCCCC)CC2CCN1CC2
InChIInChI=1S/C18H35N/c1-3-5-7-9-13-18(12-8-6-4-2)16-17-10-14-19(18)15-11-17/h17H,3-16H2,1-2H3
InChIKeyKFIHHLGHLTVPFT-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.48
LogP ≤ 55.39
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 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane (CID 176515693) is 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane is CCCCCCC1(CCCCC)CC2CCN1CC2.
What is the InChIKey of 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane?
The InChIKey is KFIHHLGHLTVPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N/c1-3-5-7-9-13-18(12-8-6-4-2)16-17-10-14-19(18)15-11-17/h17H,3-16H2,1-2H3.
What are the key properties of 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane?
2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane has a molecular weight of 265.48 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-pentyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 176515693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).