1,3-dimethylimidazol-1-ium iodide

C5H9IN2 — CID 20334

IUPAC1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1.[I-]
InChIInChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyARSMIBSHEYKMJT-UHFFFAOYSA-M
MW224.05 g/mol
LogP-3.15
Rot. Bonds

About 1,3-dimethylimidazol-1-ium iodide

1,3-dimethylimidazol-1-ium iodide (PubChem CID 20334) has the molecular formula C5H9IN2 and a molecular weight of 224.05 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium iodide
PubChem CID20334
Molecular FormulaC5H9IN2
Molecular Weight224.05 g/mol
Exact Mass223.98
IUPAC Name1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1.[I-]
InChIInChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyARSMIBSHEYKMJT-UHFFFAOYSA-M
XLogP-3.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dimethylimidazol-1-ium iodide?
The IUPAC name of 1,3-dimethylimidazol-1-ium iodide (CID 20334) is 1,3-dimethylimidazol-1-ium iodide.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium iodide?
The canonical SMILES for 1,3-dimethylimidazol-1-ium iodide is Cn1cc[n+](C)c1.[I-].
What is the InChIKey of 1,3-dimethylimidazol-1-ium iodide?
The InChIKey is ARSMIBSHEYKMJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethylimidazol-1-ium iodide?
1,3-dimethylimidazol-1-ium iodide has a molecular weight of 224.05 g/mol, XLogP of -3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium iodide is sourced from PubChem (CID 20334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).