1,3-dioctylimidazol-1-ium acetate

C21H40N2O2 — CID 142550854

IUPAC1,3-dioctylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCn1cc[n+](CCCCCCCC)c1
InChIInChI=1S/C19H37N2.C2H4O2/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;1-2(3)4/h17-19H,3-16H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyISXOFOISGKIHMI-UHFFFAOYSA-M
MW352.56 g/mol
LogP4.25
Rot. Bonds14

About 1,3-dioctylimidazol-1-ium acetate

1,3-dioctylimidazol-1-ium acetate (PubChem CID 142550854) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 1,3-dioctylimidazol-1-ium acetate.

Molecular Properties

Compound Name1,3-dioctylimidazol-1-ium acetate
PubChem CID142550854
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name1,3-dioctylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCn1cc[n+](CCCCCCCC)c1
InChIInChI=1S/C19H37N2.C2H4O2/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;1-2(3)4/h17-19H,3-16H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyISXOFOISGKIHMI-UHFFFAOYSA-M
XLogP4.25
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.25
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-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373

Frequently Asked Questions

What is the IUPAC name of 1,3-dioctylimidazol-1-ium acetate?
The IUPAC name of 1,3-dioctylimidazol-1-ium acetate (CID 142550854) is 1,3-dioctylimidazol-1-ium acetate.
What is the SMILES notation for 1,3-dioctylimidazol-1-ium acetate?
The canonical SMILES for 1,3-dioctylimidazol-1-ium acetate is CC(=O)[O-].CCCCCCCCn1cc[n+](CCCCCCCC)c1.
What is the InChIKey of 1,3-dioctylimidazol-1-ium acetate?
The InChIKey is ISXOFOISGKIHMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37N2.C2H4O2/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;1-2(3)4/h17-19H,3-16H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1,3-dioctylimidazol-1-ium acetate?
1,3-dioctylimidazol-1-ium acetate has a molecular weight of 352.56 g/mol, XLogP of 4.25, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioctylimidazol-1-ium acetate is sourced from PubChem (CID 142550854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).