3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane

C8H16NO+ — CID 123245460

IUPAC3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)CC2CCC(C1)O2
InChIInChI=1S/C8H16NO/c1-9(2)5-7-3-4-8(6-9)10-7/h7-8H,3-6H2,1-2H3/q+1
InChIKeyDOLMAYYHKCONIB-UHFFFAOYSA-N
MW142.22 g/mol
LogP0.62
Rot. Bonds

About 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane

3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane (PubChem CID 123245460) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane
PubChem CID123245460
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)CC2CCC(C1)O2
InChIInChI=1S/C8H16NO/c1-9(2)5-7-3-4-8(6-9)10-7/h7-8H,3-6H2,1-2H3/q+1
InChIKeyDOLMAYYHKCONIB-UHFFFAOYSA-N
XLogP0.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane (CID 123245460) is 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane is C[N+]1(C)CC2CCC(C1)O2.
What is the InChIKey of 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane?
The InChIKey is DOLMAYYHKCONIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO/c1-9(2)5-7-3-4-8(6-9)10-7/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane?
3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane has a molecular weight of 142.22 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 123245460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).