1-propan-2-ylpyridin-1-ium iodide

C8H12IN — CID 12045781

IUPAC1-propan-2-ylpyridin-1-ium iodide
SMILESCC(C)[n+]1ccccc1.[I-]
InChIInChI=1S/C8H12N.HI/c1-8(2)9-6-4-3-5-7-9;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyJVBMQZUTIIYZKU-UHFFFAOYSA-M
MW249.10 g/mol
LogP-1.44
Rot. Bonds1

About 1-propan-2-ylpyridin-1-ium iodide

1-propan-2-ylpyridin-1-ium iodide (PubChem CID 12045781) has the molecular formula C8H12IN and a molecular weight of 249.10 g/mol. Its IUPAC name is 1-propan-2-ylpyridin-1-ium iodide.

Molecular Properties

Compound Name1-propan-2-ylpyridin-1-ium iodide
PubChem CID12045781
Molecular FormulaC8H12IN
Molecular Weight249.10 g/mol
Exact Mass249.00
IUPAC Name1-propan-2-ylpyridin-1-ium iodide
SMILESCC(C)[n+]1ccccc1.[I-]
InChIInChI=1S/C8H12N.HI/c1-8(2)9-6-4-3-5-7-9;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyJVBMQZUTIIYZKU-UHFFFAOYSA-M
XLogP-1.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 5-1.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpyridin-1-ium iodide?
The IUPAC name of 1-propan-2-ylpyridin-1-ium iodide (CID 12045781) is 1-propan-2-ylpyridin-1-ium iodide.
What is the SMILES notation for 1-propan-2-ylpyridin-1-ium iodide?
The canonical SMILES for 1-propan-2-ylpyridin-1-ium iodide is CC(C)[n+]1ccccc1.[I-].
What is the InChIKey of 1-propan-2-ylpyridin-1-ium iodide?
The InChIKey is JVBMQZUTIIYZKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N.HI/c1-8(2)9-6-4-3-5-7-9;/h3-8H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-propan-2-ylpyridin-1-ium iodide?
1-propan-2-ylpyridin-1-ium iodide has a molecular weight of 249.10 g/mol, XLogP of -1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyridin-1-ium iodide is sourced from PubChem (CID 12045781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).