(1-benzylpyridin-1-ium-4-yl)methanol bromide

C13H14BrNO — CID 24741348

IUPAC(1-benzylpyridin-1-ium-4-yl)methanol bromide
SMILESOCc1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C13H14NO.BrH/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12;/h1-9,15H,10-11H2;1H/q+1;/p-1
InChIKeyMRRHPMFYUFUBFC-UHFFFAOYSA-M
MW280.17 g/mol
LogP-1.48
Rot. Bonds3

About (1-benzylpyridin-1-ium-4-yl)methanol bromide

(1-benzylpyridin-1-ium-4-yl)methanol bromide (PubChem CID 24741348) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is (1-benzylpyridin-1-ium-4-yl)methanol bromide.

Molecular Properties

Compound Name(1-benzylpyridin-1-ium-4-yl)methanol bromide
PubChem CID24741348
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name(1-benzylpyridin-1-ium-4-yl)methanol bromide
SMILESOCc1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C13H14NO.BrH/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12;/h1-9,15H,10-11H2;1H/q+1;/p-1
InChIKeyMRRHPMFYUFUBFC-UHFFFAOYSA-M
XLogP-1.48
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 5-1.48
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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Related Compounds

2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
ethane-1,2-diol;phenylmethanol
CID 69228462
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
phenylmethanol;tungsten
CID 166544439
phenylmethanol;hydrate
CID 68812705
phenylmethanol;zirconium
CID 18688174
(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid
CID 14787580
1-benzylpyridin-1-ium;ethane
CID 90840399
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyridin-1-ium-4-yl)methanol bromide?
The IUPAC name of (1-benzylpyridin-1-ium-4-yl)methanol bromide (CID 24741348) is (1-benzylpyridin-1-ium-4-yl)methanol bromide.
What is the SMILES notation for (1-benzylpyridin-1-ium-4-yl)methanol bromide?
The canonical SMILES for (1-benzylpyridin-1-ium-4-yl)methanol bromide is OCc1cc[n+](Cc2ccccc2)cc1.[Br-].
What is the InChIKey of (1-benzylpyridin-1-ium-4-yl)methanol bromide?
The InChIKey is MRRHPMFYUFUBFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.BrH/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12;/h1-9,15H,10-11H2;1H/q+1;/p-1.
What are the key properties of (1-benzylpyridin-1-ium-4-yl)methanol bromide?
(1-benzylpyridin-1-ium-4-yl)methanol bromide has a molecular weight of 280.17 g/mol, XLogP of -1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyridin-1-ium-4-yl)methanol bromide is sourced from PubChem (CID 24741348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).