7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen

C18H35NO2 — CID 158481254

IUPAC7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen
SMILESCC#CC#CC#CC12OCC(CC)(CO1)CN2CCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H23NO2.6H2/c1-4-7-9-10-11-12-18-19(13-8-5-2)14-17(6-3,15-20-18)16-21-18;;;;;;/h5-6,8,13-16H2,1-3H3;6*1H
InChIKeyHHNUVDMVWVSFIN-UHFFFAOYSA-N
MW297.48 g/mol
LogP3.71
Rot. Bonds4

About 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen

7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen (PubChem CID 158481254) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen.

Molecular Properties

Compound Name7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen
PubChem CID158481254
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen
SMILESCC#CC#CC#CC12OCC(CC)(CO1)CN2CCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H23NO2.6H2/c1-4-7-9-10-11-12-18-19(13-8-5-2)14-17(6-3,15-20-18)16-21-18;;;;;;/h5-6,8,13-16H2,1-3H3;6*1H
InChIKeyHHNUVDMVWVSFIN-UHFFFAOYSA-N
XLogP3.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen with MolForge

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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
1-Butyl-4-ethyl-7-hexyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 58827465
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
4-Methyl-1,7-dipropyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10488786
1,7-Diethyl-4-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10583682
1-Ethyl-4-methyl-7-propyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10584153
1-Ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10631011

Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen?
The IUPAC name of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen (CID 158481254) is 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen.
What is the SMILES notation for 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen?
The canonical SMILES for 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen is CC#CC#CC#CC12OCC(CC)(CO1)CN2CCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen?
The InChIKey is HHNUVDMVWVSFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.6H2/c1-4-7-9-10-11-12-18-19(13-8-5-2)14-17(6-3,15-20-18)16-21-18;;;;;;/h5-6,8,13-16H2,1-3H3;6*1H.
What are the key properties of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen?
7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen has a molecular weight of 297.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen is sourced from PubChem (CID 158481254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).