1-ethyl-3-octan-2-ylimidazol-1-ium

C13H25N2+ — CID 175596786

IUPAC1-ethyl-3-octan-2-ylimidazol-1-ium
SMILESCCCCCCC(C)n1cc[n+](CC)c1
InChIInChI=1S/C13H25N2/c1-4-6-7-8-9-13(3)15-11-10-14(5-2)12-15/h10-13H,4-9H2,1-3H3/q+1
InChIKeyCQWCBQLJOZBBCH-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.33
Rot. Bonds7

About 1-ethyl-3-octan-2-ylimidazol-1-ium

1-ethyl-3-octan-2-ylimidazol-1-ium (PubChem CID 175596786) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-ethyl-3-octan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-octan-2-ylimidazol-1-ium
PubChem CID175596786
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name1-ethyl-3-octan-2-ylimidazol-1-ium
SMILESCCCCCCC(C)n1cc[n+](CC)c1
InChIInChI=1S/C13H25N2/c1-4-6-7-8-9-13(3)15-11-10-14(5-2)12-15/h10-13H,4-9H2,1-3H3/q+1
InChIKeyCQWCBQLJOZBBCH-UHFFFAOYSA-N
XLogP3.33
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-octan-2-ylimidazol-1-ium 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-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
CID 87816099
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151792913
2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
CID 175770785

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-octan-2-ylimidazol-1-ium?
The IUPAC name of 1-ethyl-3-octan-2-ylimidazol-1-ium (CID 175596786) is 1-ethyl-3-octan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-octan-2-ylimidazol-1-ium?
The canonical SMILES for 1-ethyl-3-octan-2-ylimidazol-1-ium is CCCCCCC(C)n1cc[n+](CC)c1.
What is the InChIKey of 1-ethyl-3-octan-2-ylimidazol-1-ium?
The InChIKey is CQWCBQLJOZBBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-4-6-7-8-9-13(3)15-11-10-14(5-2)12-15/h10-13H,4-9H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3-octan-2-ylimidazol-1-ium?
1-ethyl-3-octan-2-ylimidazol-1-ium has a molecular weight of 209.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-octan-2-ylimidazol-1-ium is sourced from PubChem (CID 175596786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).