1-methyl-3-octylimidazol-1-ium acetate

C14H26N2O2 — CID 87435998

IUPAC1-methyl-3-octylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C12H23N2.C2H4O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2(3)4/h10-12H,3-9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOCKSGCYIEVTYRG-UHFFFAOYSA-M
MW254.37 g/mol
LogP1.43
Rot. Bonds7

About 1-methyl-3-octylimidazol-1-ium acetate

1-methyl-3-octylimidazol-1-ium acetate (PubChem CID 87435998) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium acetate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium acetate
PubChem CID87435998
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-methyl-3-octylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C12H23N2.C2H4O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2(3)4/h10-12H,3-9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOCKSGCYIEVTYRG-UHFFFAOYSA-M
XLogP1.43
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.43
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'}

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Related Compounds

1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Methyl-3-octylimidazolium hexafluorophosphate
CID 2734243
1-Octyl-3-methylimidazolium chloride
CID 2734223
1-Pentyl-1H-imidazole
CID 529334
1,3-Didecyl-2-methyl-1H-imidazolium chloride
CID 2775940
1-Dodecylimidazole
CID 78002
1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride
CID 2734227
1-Methyl-3-octylimidazolium tetrafluoroborate
CID 11460221
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Decyl-3-methylimidazolium chloride
CID 2734225
1-Hexyl-3-methylimidazolium Iodide
CID 12036651

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium acetate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium acetate (CID 87435998) is 1-methyl-3-octylimidazol-1-ium acetate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium acetate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium acetate is CC(=O)[O-].CCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium acetate?
The InChIKey is OCKSGCYIEVTYRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C2H4O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2(3)4/h10-12H,3-9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium acetate?
1-methyl-3-octylimidazol-1-ium acetate has a molecular weight of 254.37 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium acetate is sourced from PubChem (CID 87435998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).