1-ethenyl-1-octylimidazol-1-ium iodide

C13H23IN2 — CID 66808415

IUPAC1-ethenyl-1-octylimidazol-1-ium iodide
SMILESC=C[N+]1(CCCCCCCC)C=CN=C1.[I-]
InChIInChI=1S/C13H23N2.HI/c1-3-5-6-7-8-9-11-15(4-2)12-10-14-13-15;/h4,10,12-13H,2-3,5-9,11H2,1H3;1H/q+1;/p-1
InChIKeyMYCPNLGXYKOWID-UHFFFAOYSA-M
MW334.25 g/mol
LogP0.82
Rot. Bonds8

About 1-ethenyl-1-octylimidazol-1-ium iodide

1-ethenyl-1-octylimidazol-1-ium iodide (PubChem CID 66808415) has the molecular formula C13H23IN2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-ethenyl-1-octylimidazol-1-ium iodide.

Molecular Properties

Compound Name1-ethenyl-1-octylimidazol-1-ium iodide
PubChem CID66808415
Molecular FormulaC13H23IN2
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name1-ethenyl-1-octylimidazol-1-ium iodide
SMILESC=C[N+]1(CCCCCCCC)C=CN=C1.[I-]
InChIInChI=1S/C13H23N2.HI/c1-3-5-6-7-8-9-11-15(4-2)12-10-14-13-15;/h4,10,12-13H,2-3,5-9,11H2,1H3;1H/q+1;/p-1
InChIKeyMYCPNLGXYKOWID-UHFFFAOYSA-M
XLogP0.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-ethenyl-1-octylimidazol-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-octylimidazol-1-ium iodide?
The IUPAC name of 1-ethenyl-1-octylimidazol-1-ium iodide (CID 66808415) is 1-ethenyl-1-octylimidazol-1-ium iodide.
What is the SMILES notation for 1-ethenyl-1-octylimidazol-1-ium iodide?
The canonical SMILES for 1-ethenyl-1-octylimidazol-1-ium iodide is C=C[N+]1(CCCCCCCC)C=CN=C1.[I-].
What is the InChIKey of 1-ethenyl-1-octylimidazol-1-ium iodide?
The InChIKey is MYCPNLGXYKOWID-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N2.HI/c1-3-5-6-7-8-9-11-15(4-2)12-10-14-13-15;/h4,10,12-13H,2-3,5-9,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethenyl-1-octylimidazol-1-ium iodide?
1-ethenyl-1-octylimidazol-1-ium iodide has a molecular weight of 334.25 g/mol, XLogP of 0.82, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-octylimidazol-1-ium iodide is sourced from PubChem (CID 66808415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).