1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane

C7H14NO2+ — CID 87274994

IUPAC1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane
SMILESCCC[N+]12CCOCC1O2
InChIInChI=1S/C7H14NO2/c1-2-3-8-4-5-9-6-7(8)10-8/h7H,2-6H2,1H3/q+1
InChIKeyOGGUEBDBDWFQIJ-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.51
Rot. Bonds2

About 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane

1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane (PubChem CID 87274994) has the molecular formula C7H14NO2+ and a molecular weight of 144.19 g/mol. Its IUPAC name is 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane
PubChem CID87274994
Molecular FormulaC7H14NO2+
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane
SMILESCCC[N+]12CCOCC1O2
InChIInChI=1S/C7H14NO2/c1-2-3-8-4-5-9-6-7(8)10-8/h7H,2-6H2,1H3/q+1
InChIKeyOGGUEBDBDWFQIJ-UHFFFAOYSA-N
XLogP0.51
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane?
The IUPAC name of 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane (CID 87274994) is 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane?
The canonical SMILES for 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane is CCC[N+]12CCOCC1O2.
What is the InChIKey of 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane?
The InChIKey is OGGUEBDBDWFQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO2/c1-2-3-8-4-5-9-6-7(8)10-8/h7H,2-6H2,1H3/q+1.
What are the key properties of 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane?
1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane has a molecular weight of 144.19 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4,7-dioxa-1-azoniabicyclo[4.1.0]heptane is sourced from PubChem (CID 87274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).