1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)

C14H26F6N2O6S2 — CID 175946209

IUPAC1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
SMILESCCCCCCCCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H24N2.2CHF3O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2*2-1(3,4)8(5,6)7/h10-11H,3-9,12H2,1-2H3;2*(H,5,6,7)
InChIKeyZRULULLEHKLJTE-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.81
Rot. Bonds7

About 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)

1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid) (PubChem CID 175946209) has the molecular formula C14H26F6N2O6S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
PubChem CID175946209
Molecular FormulaC14H26F6N2O6S2
Molecular Weight496.49 g/mol
Exact Mass496.11
IUPAC Name1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
SMILESCCCCCCCCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H24N2.2CHF3O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2*2-1(3,4)8(5,6)7/h10-11H,3-9,12H2,1-2H3;2*(H,5,6,7)
InChIKeyZRULULLEHKLJTE-UHFFFAOYSA-N
XLogP3.81
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
CID 174593258
1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole
CID 160861168
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-decyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445471
1-dodecyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445474
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-decyl-3-methyl-2H-imidazole;hydrofluoride
CID 174870192
1-methyl-3-octyl-2H-imidazole;hydrate
CID 172807129

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)?
The IUPAC name of 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid) (CID 175946209) is 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid) is CCCCCCCCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)?
The InChIKey is ZRULULLEHKLJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.2CHF3O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2*2-1(3,4)8(5,6)7/h10-11H,3-9,12H2,1-2H3;2*(H,5,6,7).
What are the key properties of 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)?
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid) has a molecular weight of 496.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 175946209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).