2-hexyl-1,1-dimethylimidazol-1-ium iodide

C11H21IN2 — CID 66987737

IUPAC2-hexyl-1,1-dimethylimidazol-1-ium iodide
SMILESCCCCCCC1=NC=C[N+]1(C)C.[I-]
InChIInChI=1S/C11H21N2.HI/c1-4-5-6-7-8-11-12-9-10-13(11,2)3;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyYDSRKBKSRKDFSQ-UHFFFAOYSA-M
MW308.21 g/mol
LogP-0.08
Rot. Bonds5

About 2-hexyl-1,1-dimethylimidazol-1-ium iodide

2-hexyl-1,1-dimethylimidazol-1-ium iodide (PubChem CID 66987737) has the molecular formula C11H21IN2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 2-hexyl-1,1-dimethylimidazol-1-ium iodide.

Molecular Properties

Compound Name2-hexyl-1,1-dimethylimidazol-1-ium iodide
PubChem CID66987737
Molecular FormulaC11H21IN2
Molecular Weight308.21 g/mol
Exact Mass308.07
IUPAC Name2-hexyl-1,1-dimethylimidazol-1-ium iodide
SMILESCCCCCCC1=NC=C[N+]1(C)C.[I-]
InChIInChI=1S/C11H21N2.HI/c1-4-5-6-7-8-11-12-9-10-13(11,2)3;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyYDSRKBKSRKDFSQ-UHFFFAOYSA-M
XLogP-0.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 5-0.08
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 2-hexyl-1,1-dimethylimidazol-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 2-hexyl-1,1-dimethylimidazol-1-ium iodide?
The IUPAC name of 2-hexyl-1,1-dimethylimidazol-1-ium iodide (CID 66987737) is 2-hexyl-1,1-dimethylimidazol-1-ium iodide.
What is the SMILES notation for 2-hexyl-1,1-dimethylimidazol-1-ium iodide?
The canonical SMILES for 2-hexyl-1,1-dimethylimidazol-1-ium iodide is CCCCCCC1=NC=C[N+]1(C)C.[I-].
What is the InChIKey of 2-hexyl-1,1-dimethylimidazol-1-ium iodide?
The InChIKey is YDSRKBKSRKDFSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.HI/c1-4-5-6-7-8-11-12-9-10-13(11,2)3;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hexyl-1,1-dimethylimidazol-1-ium iodide?
2-hexyl-1,1-dimethylimidazol-1-ium iodide has a molecular weight of 308.21 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,1-dimethylimidazol-1-ium iodide is sourced from PubChem (CID 66987737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).