1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)

C40H74F6N4O4 — CID 161096198

IUPAC1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)
SMILESCCCCC1(CCCC)[NH2+]C(CCCC)(CCCC)C(CCCC)(CCCC)N1C.CCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H58N2.C8H15N2.2C2HF3O2/c1-8-14-20-26(21-15-9-2)27(22-16-10-3,23-17-11-4)30(7)28(29-26,24-18-12-5)25-19-13-6;1-3-4-5-10-7-6-9(2)8-10;2*3-2(4,5)1(6)7/h29H,8-25H2,1-7H3;6-8H,3-5H2,1-2H3;2*(H,6,7)/q;+1;;/p-1
InChIKeyFZGKCTNCBSTMFZ-UHFFFAOYSA-M
MW789.04 g/mol
LogP7.52
Rot. Bonds21

About 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)

1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate) (PubChem CID 161096198) has the molecular formula C40H74F6N4O4 and a molecular weight of 789.04 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)
PubChem CID161096198
Molecular FormulaC40H74F6N4O4
Molecular Weight789.04 g/mol
Exact Mass788.56
IUPAC Name1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)
SMILESCCCCC1(CCCC)[NH2+]C(CCCC)(CCCC)C(CCCC)(CCCC)N1C.CCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H58N2.C8H15N2.2C2HF3O2/c1-8-14-20-26(21-15-9-2)27(22-16-10-3,23-17-11-4)30(7)28(29-26,24-18-12-5)25-19-13-6;1-3-4-5-10-7-6-9(2)8-10;2*3-2(4,5)1(6)7/h29H,8-25H2,1-7H3;6-8H,3-5H2,1-2H3;2*(H,6,7)/q;+1;;/p-1
InChIKeyFZGKCTNCBSTMFZ-UHFFFAOYSA-M
XLogP7.52
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate) (CID 161096198) is 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate) is CCCCC1(CCCC)[NH2+]C(CCCC)(CCCC)C(CCCC)(CCCC)N1C.CCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)?
The InChIKey is FZGKCTNCBSTMFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58N2.C8H15N2.2C2HF3O2/c1-8-14-20-26(21-15-9-2)27(22-16-10-3,23-17-11-4)30(7)28(29-26,24-18-12-5)25-19-13-6;1-3-4-5-10-7-6-9(2)8-10;2*3-2(4,5)1(6)7/h29H,8-25H2,1-7H3;6-8H,3-5H2,1-2H3;2*(H,6,7)/q;+1;;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate)?
1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate) has a molecular weight of 789.04 g/mol, XLogP of 7.52, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;2,2,4,4,5,5-hexabutyl-1-methylimidazolidin-3-ium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 161096198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).