1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide

C13H14BrNO2 — CID 24892262

IUPAC1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide
SMILESOc1ccc[n+](CC(O)c2ccccc2)c1.[Br-]
InChIInChI=1S/C13H13NO2.BrH/c15-12-7-4-8-14(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9,13,16H,10H2;1H
InChIKeyXCILNGPRSVSKBU-UHFFFAOYSA-N
MW296.16 g/mol
LogP-1.58
Rot. Bonds3

About 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide

1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide (PubChem CID 24892262) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide
PubChem CID24892262
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide
SMILESOc1ccc[n+](CC(O)c2ccccc2)c1.[Br-]
InChIInChI=1S/C13H13NO2.BrH/c15-12-7-4-8-14(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9,13,16H,10H2;1H
InChIKeyXCILNGPRSVSKBU-UHFFFAOYSA-N
XLogP-1.58
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide?
The IUPAC name of 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide (CID 24892262) is 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide.
What is the SMILES notation for 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide?
The canonical SMILES for 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide is Oc1ccc[n+](CC(O)c2ccccc2)c1.[Br-].
What is the InChIKey of 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide?
The InChIKey is XCILNGPRSVSKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.BrH/c15-12-7-4-8-14(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9,13,16H,10H2;1H.
What are the key properties of 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide?
1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide has a molecular weight of 296.16 g/mol, XLogP of -1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylethyl)pyridin-1-ium-3-ol bromide is sourced from PubChem (CID 24892262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).