1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate

C28H43F18N2P — CID 46191761

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H43N2.C6F18P/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;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h20-22H,3-19H2,1-2H3;/q+1;-1
InChIKeyMWCBXOFCMFFOQR-UHFFFAOYSA-N
MW780.60 g/mol
LogP13.77
Rot. Bonds20

About 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate

1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate (PubChem CID 46191761) has the molecular formula C28H43F18N2P and a molecular weight of 780.60 g/mol.

Molecular Properties

Compound Name1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate
PubChem CID46191761
Molecular FormulaC28H43F18N2P
Molecular Weight780.60 g/mol
Exact Mass780.29
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H43N2.C6F18P/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;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h20-22H,3-19H2,1-2H3;/q+1;-1
InChIKeyMWCBXOFCMFFOQR-UHFFFAOYSA-N
XLogP13.77
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.60
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123

Frequently Asked Questions

What is the IUPAC name of 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate?
The IUPAC name of 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate (CID 46191761) is not available.
What is the SMILES notation for 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate?
The canonical SMILES for 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate is CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate?
The InChIKey is MWCBXOFCMFFOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2.C6F18P/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;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h20-22H,3-19H2,1-2H3;/q+1;-1.
What are the key properties of 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate?
1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate has a molecular weight of 780.60 g/mol, XLogP of 13.77, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate is sourced from PubChem (CID 46191761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).