1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate

C11H23F6N2P — CID 10903557

IUPAC1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
SMILESCC(C)(C)N1C=[N+](C(C)(C)C)CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H23N2.F6P/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;1-7(2,3,4,5)6/h9H,7-8H2,1-6H3;/q+1;-1
InChIKeyNXPRYAOADOKGLN-UHFFFAOYSA-N
MW328.28 g/mol
LogP5.32
Rot. Bonds

About 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate

1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate (PubChem CID 10903557) has the molecular formula C11H23F6N2P and a molecular weight of 328.28 g/mol. Its IUPAC name is 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
PubChem CID10903557
Molecular FormulaC11H23F6N2P
Molecular Weight328.28 g/mol
Exact Mass328.15
IUPAC Name1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
SMILESCC(C)(C)N1C=[N+](C(C)(C)C)CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H23N2.F6P/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;1-7(2,3,4,5)6/h9H,7-8H2,1-6H3;/q+1;-1
InChIKeyNXPRYAOADOKGLN-UHFFFAOYSA-N
XLogP5.32
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-Di-tert-butylimidazolinium tetrafluoroborate
CID 499189
1,3-Ditert-butyl-4,5-dihydroimidazol-1-ium
CID 499190
1,3-Di-t-butyl-4,5-dihydroimidazolium chloride
CID 11356426
1-Tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium
CID 12477030
1-Tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium
CID 22998753
3-tert-butyl-5,5-dimethyl-4H-imidazole
CID 58910274
1-Tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride
CID 89189305
1-Tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium
CID 89189306
1-Tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
CID 89287006
2-(5,5-dimethyl-4H-imidazol-3-yl)-N,N-dimethylethanamine
CID 141333519
1-Tert-butyl-5-methyl-4,5-dihydroimidazole
CID 146620830
1-Tert-butyl-4,5-dihydroimidazole;ethane
CID 159687710

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The IUPAC name of 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate (CID 10903557) is 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate is CC(C)(C)N1C=[N+](C(C)(C)C)CC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The InChIKey is NXPRYAOADOKGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2.F6P/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;1-7(2,3,4,5)6/h9H,7-8H2,1-6H3;/q+1;-1.
What are the key properties of 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate has a molecular weight of 328.28 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 10903557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).