4,5-diiodo-1H-imidazol-3-ium iodide

C3H3I3N2 — CID 139196924

IUPAC4,5-diiodo-1H-imidazol-3-ium iodide
SMILESIc1[nH]c[nH+]c1I.[I-]
InChIInChI=1S/C3H2I2N2.HI/c4-2-3(5)7-1-6-2;/h1H,(H,6,7);1H
InChIKeyWZOUPFDBWDEDPY-UHFFFAOYSA-N
MW447.78 g/mol
LogP-1.96
Rot. Bonds

About 4,5-diiodo-1H-imidazol-3-ium iodide

4,5-diiodo-1H-imidazol-3-ium iodide (PubChem CID 139196924) has the molecular formula C3H3I3N2 and a molecular weight of 447.78 g/mol. Its IUPAC name is 4,5-diiodo-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name4,5-diiodo-1H-imidazol-3-ium iodide
PubChem CID139196924
Molecular FormulaC3H3I3N2
Molecular Weight447.78 g/mol
Exact Mass447.74
IUPAC Name4,5-diiodo-1H-imidazol-3-ium iodide
SMILESIc1[nH]c[nH+]c1I.[I-]
InChIInChI=1S/C3H2I2N2.HI/c4-2-3(5)7-1-6-2;/h1H,(H,6,7);1H
InChIKeyWZOUPFDBWDEDPY-UHFFFAOYSA-N
XLogP-1.96
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.78
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,5-diiodo-1H-imidazol-3-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 4,5-diiodo-1H-imidazol-3-ium iodide?
The IUPAC name of 4,5-diiodo-1H-imidazol-3-ium iodide (CID 139196924) is 4,5-diiodo-1H-imidazol-3-ium iodide.
What is the SMILES notation for 4,5-diiodo-1H-imidazol-3-ium iodide?
The canonical SMILES for 4,5-diiodo-1H-imidazol-3-ium iodide is Ic1[nH]c[nH+]c1I.[I-].
What is the InChIKey of 4,5-diiodo-1H-imidazol-3-ium iodide?
The InChIKey is WZOUPFDBWDEDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2I2N2.HI/c4-2-3(5)7-1-6-2;/h1H,(H,6,7);1H.
What are the key properties of 4,5-diiodo-1H-imidazol-3-ium iodide?
4,5-diiodo-1H-imidazol-3-ium iodide has a molecular weight of 447.78 g/mol, XLogP of -1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diiodo-1H-imidazol-3-ium iodide is sourced from PubChem (CID 139196924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).