4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide

C12H11ClIN — CID 24799631

IUPAC4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(-c2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C12H11ClN.HI/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyVHWPJZHHPPASSD-UHFFFAOYSA-M
MW331.58 g/mol
LogP-0.16
Rot. Bonds1

About 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide

4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide (PubChem CID 24799631) has the molecular formula C12H11ClIN and a molecular weight of 331.58 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide
PubChem CID24799631
Molecular FormulaC12H11ClIN
Molecular Weight331.58 g/mol
Exact Mass330.96
IUPAC Name4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(-c2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C12H11ClN.HI/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyVHWPJZHHPPASSD-UHFFFAOYSA-M
XLogP-0.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.58
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-1-methylpyridin-1-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-(4-chlorophenyl)-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide (CID 24799631) is 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide is C[n+]1ccc(-c2ccc(Cl)cc2)cc1.[I-].
What is the InChIKey of 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide?
The InChIKey is VHWPJZHHPPASSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11ClN.HI/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;/h2-9H,1H3;1H/q+1;/p-1.
What are the key properties of 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide?
4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide has a molecular weight of 331.58 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 24799631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).