1-decyl-3-methylimidazol-3-ium;tetradecanoate

C28H54N2O2 — CID 175540222

IUPAC1-decyl-3-methylimidazol-3-ium;tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C14H27N2.C14H28O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-14H,3-11H2,1-2H3;2-13H2,1H3,(H,15,16)/q+1;/p-1
InChIKeyKOMNJYRIKJNLHK-UHFFFAOYSA-M
MW450.75 g/mol
LogP6.89
Rot. Bonds21

About 1-decyl-3-methylimidazol-3-ium;tetradecanoate

1-decyl-3-methylimidazol-3-ium;tetradecanoate (PubChem CID 175540222) has the molecular formula C28H54N2O2 and a molecular weight of 450.75 g/mol. Its IUPAC name is 1-decyl-3-methylimidazol-3-ium;tetradecanoate.

Molecular Properties

Compound Name1-decyl-3-methylimidazol-3-ium;tetradecanoate
PubChem CID175540222
Molecular FormulaC28H54N2O2
Molecular Weight450.75 g/mol
Exact Mass450.42
IUPAC Name1-decyl-3-methylimidazol-3-ium;tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C14H27N2.C14H28O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-14H,3-11H2,1-2H3;2-13H2,1H3,(H,15,16)/q+1;/p-1
InChIKeyKOMNJYRIKJNLHK-UHFFFAOYSA-M
XLogP6.89
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 56.89
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-decyl-3-methylimidazol-3-ium;tetradecanoate 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-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
CID 118645085

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methylimidazol-3-ium;tetradecanoate?
The IUPAC name of 1-decyl-3-methylimidazol-3-ium;tetradecanoate (CID 175540222) is 1-decyl-3-methylimidazol-3-ium;tetradecanoate.
What is the SMILES notation for 1-decyl-3-methylimidazol-3-ium;tetradecanoate?
The canonical SMILES for 1-decyl-3-methylimidazol-3-ium;tetradecanoate is CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-decyl-3-methylimidazol-3-ium;tetradecanoate?
The InChIKey is KOMNJYRIKJNLHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27N2.C14H28O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-14H,3-11H2,1-2H3;2-13H2,1H3,(H,15,16)/q+1;/p-1.
What are the key properties of 1-decyl-3-methylimidazol-3-ium;tetradecanoate?
1-decyl-3-methylimidazol-3-ium;tetradecanoate has a molecular weight of 450.75 g/mol, XLogP of 6.89, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methylimidazol-3-ium;tetradecanoate is sourced from PubChem (CID 175540222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).