1-hexyl-2,3-dimethylimidazol-3-ium iodide

C11H21IN2 — CID 53384397

IUPAC1-hexyl-2,3-dimethylimidazol-3-ium iodide
SMILESCCCCCCn1cc[n+](C)c1C.[I-]
InChIInChI=1S/C11H21N2.HI/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyYYXZQUOJBJOARI-UHFFFAOYSA-M
MW308.21 g/mol
LogP-0.79
Rot. Bonds5

About 1-hexyl-2,3-dimethylimidazol-3-ium iodide

1-hexyl-2,3-dimethylimidazol-3-ium iodide (PubChem CID 53384397) has the molecular formula C11H21IN2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-hexyl-2,3-dimethylimidazol-3-ium iodide.

Molecular Properties

Compound Name1-hexyl-2,3-dimethylimidazol-3-ium iodide
PubChem CID53384397
Molecular FormulaC11H21IN2
Molecular Weight308.21 g/mol
Exact Mass308.07
IUPAC Name1-hexyl-2,3-dimethylimidazol-3-ium iodide
SMILESCCCCCCn1cc[n+](C)c1C.[I-]
InChIInChI=1S/C11H21N2.HI/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyYYXZQUOJBJOARI-UHFFFAOYSA-M
XLogP-0.79
TPSA8.81 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 ≤ 5-0.79
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,3-dimethylimidazol-3-ium iodide?
The IUPAC name of 1-hexyl-2,3-dimethylimidazol-3-ium iodide (CID 53384397) is 1-hexyl-2,3-dimethylimidazol-3-ium iodide.
What is the SMILES notation for 1-hexyl-2,3-dimethylimidazol-3-ium iodide?
The canonical SMILES for 1-hexyl-2,3-dimethylimidazol-3-ium iodide is CCCCCCn1cc[n+](C)c1C.[I-].
What is the InChIKey of 1-hexyl-2,3-dimethylimidazol-3-ium iodide?
The InChIKey is YYXZQUOJBJOARI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.HI/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-2,3-dimethylimidazol-3-ium iodide?
1-hexyl-2,3-dimethylimidazol-3-ium iodide has a molecular weight of 308.21 g/mol, XLogP of -0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,3-dimethylimidazol-3-ium iodide is sourced from PubChem (CID 53384397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).