1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride

C16H33F2N3O — CID 158511941

IUPAC1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride
SMILESC.C.C[n+]1ccoc1CC(C)(C)C.Cn1cc[n+](C)c1.[F-].[F-]
InChIInChI=1S/C9H16NO.C5H9N2.2CH4.2FH/c1-9(2,3)7-8-10(4)5-6-11-8;1-6-3-4-7(2)5-6;;;;/h5-6H,7H2,1-4H3;3-5H,1-2H3;2*1H4;2*1H/q2*+1;;;;/p-2
InChIKeyHLDZJOYBKMJFTA-UHFFFAOYSA-L
MW321.46 g/mol
LogP-3.18
Rot. Bonds1

About 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride

1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride (PubChem CID 158511941) has the molecular formula C16H33F2N3O and a molecular weight of 321.46 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride
PubChem CID158511941
Molecular FormulaC16H33F2N3O
Molecular Weight321.46 g/mol
Exact Mass321.26
IUPAC Name1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride
SMILESC.C.C[n+]1ccoc1CC(C)(C)C.Cn1cc[n+](C)c1.[F-].[F-]
InChIInChI=1S/C9H16NO.C5H9N2.2CH4.2FH/c1-9(2,3)7-8-10(4)5-6-11-8;1-6-3-4-7(2)5-6;;;;/h5-6H,7H2,1-4H3;3-5H,1-2H3;2*1H4;2*1H/q2*+1;;;;/p-2
InChIKeyHLDZJOYBKMJFTA-UHFFFAOYSA-L
XLogP-3.18
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride?
The IUPAC name of 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride (CID 158511941) is 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride is C.C.C[n+]1ccoc1CC(C)(C)C.Cn1cc[n+](C)c1.[F-].[F-].
What is the InChIKey of 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride?
The InChIKey is HLDZJOYBKMJFTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16NO.C5H9N2.2CH4.2FH/c1-9(2,3)7-8-10(4)5-6-11-8;1-6-3-4-7(2)5-6;;;;/h5-6H,7H2,1-4H3;3-5H,1-2H3;2*1H4;2*1H/q2*+1;;;;/p-2.
What are the key properties of 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride?
1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride has a molecular weight of 321.46 g/mol, XLogP of -3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;2-(2,2-dimethylpropyl)-3-methyl-1,3-oxazol-3-ium;methane;difluoride is sourced from PubChem (CID 158511941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).