2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide

C11H13IN2O — CID 14930530

IUPAC2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide
SMILESCc1nc(-c2cc[n+](C)cc2)c(C)o1.[I-]
InChIInChI=1S/C11H13N2O.HI/c1-8-11(12-9(2)14-8)10-4-6-13(3)7-5-10;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKeyMSSJIDHLXNHGKL-UHFFFAOYSA-M
MW316.14 g/mol
LogP-1.21
Rot. Bonds1

About 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide

2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide (PubChem CID 14930530) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide.

Molecular Properties

Compound Name2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide
PubChem CID14930530
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide
SMILESCc1nc(-c2cc[n+](C)cc2)c(C)o1.[I-]
InChIInChI=1S/C11H13N2O.HI/c1-8-11(12-9(2)14-8)10-4-6-13(3)7-5-10;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKeyMSSJIDHLXNHGKL-UHFFFAOYSA-M
XLogP-1.21
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide?
The IUPAC name of 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide (CID 14930530) is 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide.
What is the SMILES notation for 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide?
The canonical SMILES for 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide is Cc1nc(-c2cc[n+](C)cc2)c(C)o1.[I-].
What is the InChIKey of 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide?
The InChIKey is MSSJIDHLXNHGKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2O.HI/c1-8-11(12-9(2)14-8)10-4-6-13(3)7-5-10;/h4-7H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide?
2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide has a molecular weight of 316.14 g/mol, XLogP of -1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole iodide is sourced from PubChem (CID 14930530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).