3,3-diethyl-2H-1,3-oxazol-3-ium

C7H14NO+ — CID 54203737

IUPAC3,3-diethyl-2H-1,3-oxazol-3-ium
SMILESCC[N+]1(CC)C=COC1
InChIInChI=1S/C7H14NO/c1-3-8(4-2)5-6-9-7-8/h5-6H,3-4,7H2,1-2H3/q+1
InChIKeyCJEKLSYHCVCAJQ-UHFFFAOYSA-N
MW128.19 g/mol
LogP1.30
Rot. Bonds2

About 3,3-diethyl-2H-1,3-oxazol-3-ium

3,3-diethyl-2H-1,3-oxazol-3-ium (PubChem CID 54203737) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is 3,3-diethyl-2H-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3,3-diethyl-2H-1,3-oxazol-3-ium
PubChem CID54203737
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Name3,3-diethyl-2H-1,3-oxazol-3-ium
SMILESCC[N+]1(CC)C=COC1
InChIInChI=1S/C7H14NO/c1-3-8(4-2)5-6-9-7-8/h5-6H,3-4,7H2,1-2H3/q+1
InChIKeyCJEKLSYHCVCAJQ-UHFFFAOYSA-N
XLogP1.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 51.30
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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Related Compounds

4-Methyl-1,4-oxazine
CID 15331497
4-Ethyl-2,3-dihydro-1,4-oxazine
CID 21270543
4-Ethyl-1,4-oxazine
CID 70658841
N-methyl oxazoline
CID 19079310
N-ethyl oxazole
CID 23317920
3-ethyl-2-(trifluoromethyl)-2H-1,3-oxazole
CID 54161646
[(Z)-2-methoxyethenyl]-trimethylazanium bromide
CID 134986601
[(Z)-2-ethoxyethenyl]-trimethylazanium bromide
CID 134986713
N,N-diethyl-1-methoxyethenamine
CID 14145668
3-ethenyl-2H-1,3-oxazole
CID 18430596
3,3-dimethyl-2H-1,3-oxazol-3-ium
CID 18431014
N,N-dimethyl-2H-1,3-oxazol-3-amine
CID 19082371

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2H-1,3-oxazol-3-ium?
The IUPAC name of 3,3-diethyl-2H-1,3-oxazol-3-ium (CID 54203737) is 3,3-diethyl-2H-1,3-oxazol-3-ium.
What is the SMILES notation for 3,3-diethyl-2H-1,3-oxazol-3-ium?
The canonical SMILES for 3,3-diethyl-2H-1,3-oxazol-3-ium is CC[N+]1(CC)C=COC1.
What is the InChIKey of 3,3-diethyl-2H-1,3-oxazol-3-ium?
The InChIKey is CJEKLSYHCVCAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO/c1-3-8(4-2)5-6-9-7-8/h5-6H,3-4,7H2,1-2H3/q+1.
What are the key properties of 3,3-diethyl-2H-1,3-oxazol-3-ium?
3,3-diethyl-2H-1,3-oxazol-3-ium has a molecular weight of 128.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2H-1,3-oxazol-3-ium is sourced from PubChem (CID 54203737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).