bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)

C18H30F6N4O6S2 — CID 139113917

IUPACbis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C8H15N2.2CHF3O3S/c2*1-3-4-5-10-7-6-9(2)8-10;2*2-1(3,4)8(5,6)7/h2*6-8H,3-5H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyWJGNDSKDYFZIRF-UHFFFAOYSA-L
MW576.58 g/mol
LogP2.33
Rot. Bonds6

About bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)

bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate) (PubChem CID 139113917) has the molecular formula C18H30F6N4O6S2 and a molecular weight of 576.58 g/mol. Its IUPAC name is bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)
PubChem CID139113917
Molecular FormulaC18H30F6N4O6S2
Molecular Weight576.58 g/mol
Exact Mass576.15
IUPAC Namebis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C8H15N2.2CHF3O3S/c2*1-3-4-5-10-7-6-9(2)8-10;2*2-1(3,4)8(5,6)7/h2*6-8H,3-5H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyWJGNDSKDYFZIRF-UHFFFAOYSA-L
XLogP2.33
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate) (CID 139113917) is bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate) is CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)?
The InChIKey is WJGNDSKDYFZIRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H15N2.2CHF3O3S/c2*1-3-4-5-10-7-6-9(2)8-10;2*2-1(3,4)8(5,6)7/h2*6-8H,3-5H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate)?
bis(1-butyl-3-methylimidazol-3-ium);bis(trifluoromethanesulfonate) has a molecular weight of 576.58 g/mol, XLogP of 2.33, 6 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);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139113917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).