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

C13H22F4N2O3S — CID 87285109

IUPAC1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C11H21N2.C2H2F4O3S/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;3-1(4)2(5,6)10(7,8)9/h9-11H,3-8H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyVYJKCESBXIRRDM-UHFFFAOYSA-M
MW362.39 g/mol
LogP2.67
Rot. Bonds8

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

1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87285109) has the molecular formula C13H22F4N2O3S and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87285109
Molecular FormulaC13H22F4N2O3S
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C11H21N2.C2H2F4O3S/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;3-1(4)2(5,6)10(7,8)9/h9-11H,3-8H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyVYJKCESBXIRRDM-UHFFFAOYSA-M
XLogP2.67
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.67
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-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87285109) is 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is CCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is VYJKCESBXIRRDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.C2H2F4O3S/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;3-1(4)2(5,6)10(7,8)9/h9-11H,3-8H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 362.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87285109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).