bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate

C21H32F10N4O6S2 — CID 140551899

IUPACbis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/2C8H15N2.C3H2F6O3S.C2H2F4O3S/c2*1-3-4-5-10-7-6-9(2)8-10;4-1(2(5,6)7)3(8,9)13(10,11)12;3-1(4)2(5,6)10(7,8)9/h2*6-8H,3-5H2,1-2H3;1H,(H,10,11,12);1H,(H,7,8,9)/q2*+1;;/p-2
InChIKeyGONOQRUOBAGPLT-UHFFFAOYSA-L
MW690.62 g/mol
LogP3.64
Rot. Bonds10

About bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate

bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 140551899) has the molecular formula C21H32F10N4O6S2 and a molecular weight of 690.62 g/mol. Its IUPAC name is bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Namebis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID140551899
Molecular FormulaC21H32F10N4O6S2
Molecular Weight690.62 g/mol
Exact Mass690.16
IUPAC Namebis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/2C8H15N2.C3H2F6O3S.C2H2F4O3S/c2*1-3-4-5-10-7-6-9(2)8-10;4-1(2(5,6)7)3(8,9)13(10,11)12;3-1(4)2(5,6)10(7,8)9/h2*6-8H,3-5H2,1-2H3;1H,(H,10,11,12);1H,(H,7,8,9)/q2*+1;;/p-2
InChIKeyGONOQRUOBAGPLT-UHFFFAOYSA-L
XLogP3.64
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.62
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate (CID 140551899) is bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate is CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is GONOQRUOBAGPLT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H15N2.C3H2F6O3S.C2H2F4O3S/c2*1-3-4-5-10-7-6-9(2)8-10;4-1(2(5,6)7)3(8,9)13(10,11)12;3-1(4)2(5,6)10(7,8)9/h2*6-8H,3-5H2,1-2H3;1H,(H,10,11,12);1H,(H,7,8,9)/q2*+1;;/p-2.
What are the key properties of bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate?
bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 690.62 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methylimidazol-3-ium);1,1,2,3,3,3-hexafluoropropane-1-sulfonate;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 140551899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).