bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

C20H22F18N4O6S2 — CID 139194303

IUPACbis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C6H11N2.2C4HF9O3S/c2*1-3-8-5-4-7(2)6-8;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*4-6H,3H2,1-2H3;2*(H,14,15,16)/q2*+1;;/p-2
InChIKeyQABRVIBLGKQHGT-UHFFFAOYSA-L
MW820.52 g/mol
LogP4.58
Rot. Bonds8

About bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (PubChem CID 139194303) has the molecular formula C20H22F18N4O6S2 and a molecular weight of 820.52 g/mol. Its IUPAC name is bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

Molecular Properties

Compound Namebis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
PubChem CID139194303
Molecular FormulaC20H22F18N4O6S2
Molecular Weight820.52 g/mol
Exact Mass820.07
IUPAC Namebis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C6H11N2.2C4HF9O3S/c2*1-3-8-5-4-7(2)6-8;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*4-6H,3H2,1-2H3;2*(H,14,15,16)/q2*+1;;/p-2
InChIKeyQABRVIBLGKQHGT-UHFFFAOYSA-L
XLogP4.58
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.52
LogP ≤ 54.58
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-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (CID 139194303) is bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).
What is the SMILES notation for bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The canonical SMILES for bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The InChIKey is QABRVIBLGKQHGT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H11N2.2C4HF9O3S/c2*1-3-8-5-4-7(2)6-8;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*4-6H,3H2,1-2H3;2*(H,14,15,16)/q2*+1;;/p-2.
What are the key properties of bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) has a molecular weight of 820.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is sourced from PubChem (CID 139194303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).