4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide

C11H21IN2 — CID 67530778

IUPAC4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide
SMILESCCCCCCc1c[nH]c(C)[n+]1C.[I-]
InChIInChI=1S/C11H20N2.HI/c1-4-5-6-7-8-11-9-12-10(2)13(11)3;/h9H,4-8H2,1-3H3;1H
InChIKeyGCFHOFPXDVKIFY-UHFFFAOYSA-N
MW308.21 g/mol
LogP-0.73
Rot. Bonds5

About 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide

4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide (PubChem CID 67530778) has the molecular formula C11H21IN2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide
PubChem CID67530778
Molecular FormulaC11H21IN2
Molecular Weight308.21 g/mol
Exact Mass308.07
IUPAC Name4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide
SMILESCCCCCCc1c[nH]c(C)[n+]1C.[I-]
InChIInChI=1S/C11H20N2.HI/c1-4-5-6-7-8-11-9-12-10(2)13(11)3;/h9H,4-8H2,1-3H3;1H
InChIKeyGCFHOFPXDVKIFY-UHFFFAOYSA-N
XLogP-0.73
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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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Related Compounds

2,3-dimethyl-4-nonyl-1H-imidazol-3-ium
CID 90008456
4-dodecyl-2,3-dimethyl-1H-imidazol-3-ium
CID 175999553
4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate
CID 175814340
(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-pentyldiazene
CID 137093498
3,4-dihexyl-1H-pyrrole
CID 67204335
2,3-dimethyl-5-tetradecyl-1H-imidazol-3-ium chloride
CID 141475875
2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride
CID 141475876
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride
CID 70429845
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
1-(3-hexadecyl-2-methyl-1H-imidazol-3-ium-4-yl)ethanol
CID 3008073
2-methyl-3-pentadecyl-1H-pyrrole
CID 173176418

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide?
The IUPAC name of 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide (CID 67530778) is 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide.
What is the SMILES notation for 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide?
The canonical SMILES for 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide is CCCCCCc1c[nH]c(C)[n+]1C.[I-].
What is the InChIKey of 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide?
The InChIKey is GCFHOFPXDVKIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.HI/c1-4-5-6-7-8-11-9-12-10(2)13(11)3;/h9H,4-8H2,1-3H3;1H.
What are the key properties of 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide?
4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide has a molecular weight of 308.21 g/mol, XLogP of -0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide is sourced from PubChem (CID 67530778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).