1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate

C14H23F3N2O2 — CID 87611565

IUPAC1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCC(C)CCCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H23N2.C2HF3O2/c1-12(2)7-5-4-6-8-14-10-9-13(3)11-14;3-2(4,5)1(6)7/h9-12H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyPLZALXMJWAALBF-UHFFFAOYSA-M
MW308.34 g/mol
LogP1.83
Rot. Bonds6

About 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate

1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 87611565) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID87611565
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCC(C)CCCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H23N2.C2HF3O2/c1-12(2)7-5-4-6-8-14-10-9-13(3)11-14;3-2(4,5)1(6)7/h9-12H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyPLZALXMJWAALBF-UHFFFAOYSA-M
XLogP1.83
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(6-methylheptyl)imidazol-1-ium;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

Related Compounds

1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580
bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
CID 143449761
1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate
CID 140595243
1-methyl-3-(3-methylbutyl)imidazol-1-ium
CID 10489786
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1,3-bis(6-methylheptyl)imidazol-1-ium
CID 87129414
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate (CID 87611565) is 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate is CC(C)CCCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is PLZALXMJWAALBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C2HF3O2/c1-12(2)7-5-4-6-8-14-10-9-13(3)11-14;3-2(4,5)1(6)7/h9-12H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate?
1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 308.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87611565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).