1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate

C22H43F6N2P — CID 24944555

IUPAC1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H43N2.F6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;1-7(2,3,4,5)6/h20-22H,3-19H2,1-2H3;/q+1;-1
InChIKeyDLCJUSZZKVAPPJ-UHFFFAOYSA-N
MW480.56 g/mol
LogP9.96
Rot. Bonds17

About 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate

1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate (PubChem CID 24944555) has the molecular formula C22H43F6N2P and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate
PubChem CID24944555
Molecular FormulaC22H43F6N2P
Molecular Weight480.56 g/mol
Exact Mass480.31
IUPAC Name1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H43N2.F6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;1-7(2,3,4,5)6/h20-22H,3-19H2,1-2H3;/q+1;-1
InChIKeyDLCJUSZZKVAPPJ-UHFFFAOYSA-N
XLogP9.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 59.96
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate?
The IUPAC name of 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate (CID 24944555) is 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate is CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate?
The InChIKey is DLCJUSZZKVAPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2.F6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;1-7(2,3,4,5)6/h20-22H,3-19H2,1-2H3;/q+1;-1.
What are the key properties of 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate?
1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate has a molecular weight of 480.56 g/mol, XLogP of 9.96, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octadecylimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 24944555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).