1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

C17H33NO2 — CID 58827465

IUPAC1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCCCN1CC2(CC)COC1(CCCC)OC2
InChIInChI=1S/C17H33NO2/c1-4-7-9-10-12-18-13-16(6-3)14-19-17(18,20-15-16)11-8-5-2/h4-15H2,1-3H3
InChIKeyZTNJRGCQLLGBKH-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.17
Rot. Bonds9

About 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 58827465) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID58827465
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCCCN1CC2(CC)COC1(CCCC)OC2
InChIInChI=1S/C17H33NO2/c1-4-7-9-10-12-18-13-16(6-3)14-19-17(18,20-15-16)11-8-5-2/h4-15H2,1-3H3
InChIKeyZTNJRGCQLLGBKH-UHFFFAOYSA-N
XLogP4.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-4-ethyl-7-octyl-2,6-dioxa-7-aza-bicyclo-[2.2.2]octane
CID 58827461
1-Methyl-4-ethyl-7-hexyl-2,6-dioxa-7-aza-bicyclo-[2.2.2]octane
CID 58827462
7-Butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 58827463
7-Butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 58827464
7-Butyl-4-ethyl-1-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 69478582
7-Butyl-4-ethyl-1-heptyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 69479525
1-Butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 71211426
1,7-Dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 71212838
4-Ethyl-1,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 89374947
7-Butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen
CID 158481254
4-Methyl-1,7-dipropyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10488786
7-Ethyl-4-methyl-1-propyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10679503

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 58827465) is 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CCCCCCN1CC2(CC)COC1(CCCC)OC2.
What is the InChIKey of 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is ZTNJRGCQLLGBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-4-7-9-10-12-18-13-16(6-3)14-19-17(18,20-15-16)11-8-5-2/h4-15H2,1-3H3.
What are the key properties of 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 283.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58827465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).