3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide

C13H22I2N4 — CID 68844892

IUPAC3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide
SMILESCC(C)C(C(C)C)([n+]1cc[nH]c1)[n+]1cc[nH]c1.[I-].[I-]
InChIInChI=1S/C13H20N4.2HI/c1-11(2)13(12(3)4,16-7-5-14-9-16)17-8-6-15-10-17;;/h5-12H,1-4H3;2*1H
InChIKeyFXWUXPYRKFBIQA-UHFFFAOYSA-N
MW488.16 g/mol
LogP-4.56
Rot. Bonds4

About 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide

3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide (PubChem CID 68844892) has the molecular formula C13H22I2N4 and a molecular weight of 488.16 g/mol. Its IUPAC name is 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide.

Molecular Properties

Compound Name3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide
PubChem CID68844892
Molecular FormulaC13H22I2N4
Molecular Weight488.16 g/mol
Exact Mass487.99
IUPAC Name3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide
SMILESCC(C)C(C(C)C)([n+]1cc[nH]c1)[n+]1cc[nH]c1.[I-].[I-]
InChIInChI=1S/C13H20N4.2HI/c1-11(2)13(12(3)4,16-7-5-14-9-16)17-8-6-15-10-17;;/h5-12H,1-4H3;2*1H
InChIKeyFXWUXPYRKFBIQA-UHFFFAOYSA-N
XLogP-4.56
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.16
LogP ≤ 5-4.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide 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 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide?
The IUPAC name of 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide (CID 68844892) is 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide.
What is the SMILES notation for 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide?
The canonical SMILES for 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide is CC(C)C(C(C)C)([n+]1cc[nH]c1)[n+]1cc[nH]c1.[I-].[I-].
What is the InChIKey of 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide?
The InChIKey is FXWUXPYRKFBIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4.2HI/c1-11(2)13(12(3)4,16-7-5-14-9-16)17-8-6-15-10-17;;/h5-12H,1-4H3;2*1H.
What are the key properties of 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide?
3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide has a molecular weight of 488.16 g/mol, XLogP of -4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide is sourced from PubChem (CID 68844892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).