1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

C18H32F4N2O3S — CID 86607453

IUPAC1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C16H31N2.C2H2F4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1(4)2(5,6)10(7,8)9/h14-16H,3-13H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyBGHQBDVUMIWVAR-UHFFFAOYSA-M
MW432.52 g/mol
LogP4.62
Rot. Bonds13

About 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 86607453) has the molecular formula C18H32F4N2O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID86607453
Molecular FormulaC18H32F4N2O3S
Molecular Weight432.52 g/mol
Exact Mass432.21
IUPAC Name1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C16H31N2.C2H2F4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1(4)2(5,6)10(7,8)9/h14-16H,3-13H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyBGHQBDVUMIWVAR-UHFFFAOYSA-M
XLogP4.62
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', '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-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 86607453) is 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is BGHQBDVUMIWVAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.C2H2F4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1(4)2(5,6)10(7,8)9/h14-16H,3-13H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 432.52 g/mol, XLogP of 4.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 86607453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).