1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate

C20H31F6N2P — CID 86653225

IUPAC1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate
SMILESCCCCCCCC[n+]1ccn(-c2c(C)cc(C)cc2C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H31N2.F6P/c1-5-6-7-8-9-10-11-21-12-13-22(16-21)20-18(3)14-17(2)15-19(20)4;1-7(2,3,4,5)6/h12-16H,5-11H2,1-4H3;/q+1;-1
InChIKeyIQVSUPHWEIKDON-UHFFFAOYSA-N
MW444.44 g/mol
LogP8.43
Rot. Bonds8

About 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate

1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate (PubChem CID 86653225) has the molecular formula C20H31F6N2P and a molecular weight of 444.44 g/mol. Its IUPAC name is 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate
PubChem CID86653225
Molecular FormulaC20H31F6N2P
Molecular Weight444.44 g/mol
Exact Mass444.21
IUPAC Name1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate
SMILESCCCCCCCC[n+]1ccn(-c2c(C)cc(C)cc2C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H31N2.F6P/c1-5-6-7-8-9-10-11-21-12-13-22(16-21)20-18(3)14-17(2)15-19(20)4;1-7(2,3,4,5)6/h12-16H,5-11H2,1-4H3;/q+1;-1
InChIKeyIQVSUPHWEIKDON-UHFFFAOYSA-N
XLogP8.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide
CID 56955466
1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 86653211
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
CID 177432986
diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)
CID 11542127
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide
CID 11431545
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate?
The IUPAC name of 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate (CID 86653225) is 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate is CCCCCCCC[n+]1ccn(-c2c(C)cc(C)cc2C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate?
The InChIKey is IQVSUPHWEIKDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2.F6P/c1-5-6-7-8-9-10-11-21-12-13-22(16-21)20-18(3)14-17(2)15-19(20)4;1-7(2,3,4,5)6/h12-16H,5-11H2,1-4H3;/q+1;-1.
What are the key properties of 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate?
1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate has a molecular weight of 444.44 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 86653225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).