1-methylpyridin-1-ium-4-carbaldehyde iodide

C7H8INO — CID 11118439

IUPAC1-methylpyridin-1-ium-4-carbaldehyde iodide
SMILESC[n+]1ccc(C=O)cc1.[I-]
InChIInChI=1S/C7H8NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyZXBSOTYVIHPBDT-UHFFFAOYSA-M
MW249.05 g/mol
LogP-2.67
Rot. Bonds1

About 1-methylpyridin-1-ium-4-carbaldehyde iodide

1-methylpyridin-1-ium-4-carbaldehyde iodide (PubChem CID 11118439) has the molecular formula C7H8INO and a molecular weight of 249.05 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-4-carbaldehyde iodide.

Molecular Properties

Compound Name1-methylpyridin-1-ium-4-carbaldehyde iodide
PubChem CID11118439
Molecular FormulaC7H8INO
Molecular Weight249.05 g/mol
Exact Mass248.97
IUPAC Name1-methylpyridin-1-ium-4-carbaldehyde iodide
SMILESC[n+]1ccc(C=O)cc1.[I-]
InChIInChI=1S/C7H8NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyZXBSOTYVIHPBDT-UHFFFAOYSA-M
XLogP-2.67
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methylpyridin-1-ium-4-carbaldehyde iodide?
The IUPAC name of 1-methylpyridin-1-ium-4-carbaldehyde iodide (CID 11118439) is 1-methylpyridin-1-ium-4-carbaldehyde iodide.
What is the SMILES notation for 1-methylpyridin-1-ium-4-carbaldehyde iodide?
The canonical SMILES for 1-methylpyridin-1-ium-4-carbaldehyde iodide is C[n+]1ccc(C=O)cc1.[I-].
What is the InChIKey of 1-methylpyridin-1-ium-4-carbaldehyde iodide?
The InChIKey is ZXBSOTYVIHPBDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-6H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methylpyridin-1-ium-4-carbaldehyde iodide?
1-methylpyridin-1-ium-4-carbaldehyde iodide has a molecular weight of 249.05 g/mol, XLogP of -2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium-4-carbaldehyde iodide is sourced from PubChem (CID 11118439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).