1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate

C18H17F17N4O3S — CID 87550103

IUPAC1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cn1ccnc1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C12H10F13N2.C4H6N2.C2H2F4O3S/c1-26-4-5-27(6-26)3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;1-6-3-2-5-4-6;3-1(4)2(5,6)10(7,8)9/h4-6H,2-3H2,1H3;2-4H,1H3;1H,(H,7,8,9)/q+1;;/p-1
InChIKeyXTYLHNKJBJAJNP-UHFFFAOYSA-M
MW692.39 g/mol
LogP5.25
Rot. Bonds9

About 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate

1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87550103) has the molecular formula C18H17F17N4O3S and a molecular weight of 692.39 g/mol. Its IUPAC name is 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87550103
Molecular FormulaC18H17F17N4O3S
Molecular Weight692.39 g/mol
Exact Mass692.07
IUPAC Name1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cn1ccnc1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C12H10F13N2.C4H6N2.C2H2F4O3S/c1-26-4-5-27(6-26)3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;1-6-3-2-5-4-6;3-1(4)2(5,6)10(7,8)9/h4-6H,2-3H2,1H3;2-4H,1H3;1H,(H,7,8,9)/q+1;;/p-1
InChIKeyXTYLHNKJBJAJNP-UHFFFAOYSA-M
XLogP5.25
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87550103) is 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate is C[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cn1ccnc1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is XTYLHNKJBJAJNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F13N2.C4H6N2.C2H2F4O3S/c1-26-4-5-27(6-26)3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;1-6-3-2-5-4-6;3-1(4)2(5,6)10(7,8)9/h4-6H,2-3H2,1H3;2-4H,1H3;1H,(H,7,8,9)/q+1;;/p-1.
What are the key properties of 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 692.39 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87550103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).