2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide

C9H14BrNO — CID 155679035

IUPAC2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide
SMILESCc1cccc(C)[n+]1CCO.[Br-]
InChIInChI=1S/C9H14NO.BrH/c1-8-4-3-5-9(2)10(8)6-7-11;/h3-5,11H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeySQIPZFJNSAPVGW-UHFFFAOYSA-M
MW232.12 g/mol
LogP-2.41
Rot. Bonds2

About 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide

2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide (PubChem CID 155679035) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide.

Molecular Properties

Compound Name2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide
PubChem CID155679035
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide
SMILESCc1cccc(C)[n+]1CCO.[Br-]
InChIInChI=1S/C9H14NO.BrH/c1-8-4-3-5-9(2)10(8)6-7-11;/h3-5,11H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeySQIPZFJNSAPVGW-UHFFFAOYSA-M
XLogP-2.41
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide?
The IUPAC name of 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide (CID 155679035) is 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide.
What is the SMILES notation for 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide?
The canonical SMILES for 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide is Cc1cccc(C)[n+]1CCO.[Br-].
What is the InChIKey of 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide?
The InChIKey is SQIPZFJNSAPVGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14NO.BrH/c1-8-4-3-5-9(2)10(8)6-7-11;/h3-5,11H,6-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide?
2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide has a molecular weight of 232.12 g/mol, XLogP of -2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide is sourced from PubChem (CID 155679035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).