1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H25F9N2O3S — CID 138395072

IUPAC1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCN1C=C[NH+](C)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H24N2.C4HF9O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-11H,3-9,12H2,1-2H3;(H,14,15,16)
InChIKeyGEQQFRWTWXLDAV-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.56
Rot. Bonds10

About 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 138395072) has the molecular formula C16H25F9N2O3S and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID138395072
Molecular FormulaC16H25F9N2O3S
Molecular Weight496.44 g/mol
Exact Mass496.14
IUPAC Name1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCN1C=C[NH+](C)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H24N2.C4HF9O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-11H,3-9,12H2,1-2H3;(H,14,15,16)
InChIKeyGEQQFRWTWXLDAV-UHFFFAOYSA-N
XLogP3.56
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 138395072) is 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCN1C=C[NH+](C)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GEQQFRWTWXLDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.C4HF9O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-11H,3-9,12H2,1-2H3;(H,14,15,16).
What are the key properties of 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 496.44 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 138395072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).