1-octyl-3-prop-2-enylimidazol-1-ium

C14H25N2+ — CID 58704002

IUPAC1-octyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](CCCCCCCC)c1
InChIInChI=1S/C14H25N2/c1-3-5-6-7-8-9-11-16-13-12-15(14-16)10-4-2/h4,12-14H,2-3,5-11H2,1H3/q+1
InChIKeyKDNXGTHUHICKOJ-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.32
Rot. Bonds9

About 1-octyl-3-prop-2-enylimidazol-1-ium

1-octyl-3-prop-2-enylimidazol-1-ium (PubChem CID 58704002) has the molecular formula C14H25N2+ and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-octyl-3-prop-2-enylimidazol-1-ium.

Molecular Properties

Compound Name1-octyl-3-prop-2-enylimidazol-1-ium
PubChem CID58704002
Molecular FormulaC14H25N2+
Molecular Weight221.37 g/mol
Exact Mass221.20
IUPAC Name1-octyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](CCCCCCCC)c1
InChIInChI=1S/C14H25N2/c1-3-5-6-7-8-9-11-16-13-12-15(14-16)10-4-2/h4,12-14H,2-3,5-11H2,1H3/q+1
InChIKeyKDNXGTHUHICKOJ-UHFFFAOYSA-N
XLogP3.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-octyl-3-prop-2-enylimidazol-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

boric acid;1-butyl-3-prop-2-enylimidazol-1-ium
CID 175194275
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
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-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-prop-2-enylimidazol-1-ium?
The IUPAC name of 1-octyl-3-prop-2-enylimidazol-1-ium (CID 58704002) is 1-octyl-3-prop-2-enylimidazol-1-ium.
What is the SMILES notation for 1-octyl-3-prop-2-enylimidazol-1-ium?
The canonical SMILES for 1-octyl-3-prop-2-enylimidazol-1-ium is C=CCn1cc[n+](CCCCCCCC)c1.
What is the InChIKey of 1-octyl-3-prop-2-enylimidazol-1-ium?
The InChIKey is KDNXGTHUHICKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2/c1-3-5-6-7-8-9-11-16-13-12-15(14-16)10-4-2/h4,12-14H,2-3,5-11H2,1H3/q+1.
What are the key properties of 1-octyl-3-prop-2-enylimidazol-1-ium?
1-octyl-3-prop-2-enylimidazol-1-ium has a molecular weight of 221.37 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-prop-2-enylimidazol-1-ium is sourced from PubChem (CID 58704002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).