(1-benzylpyridin-1-ium-2-yl)methanol chloride

C13H14ClNO — CID 23723136

IUPAC(1-benzylpyridin-1-ium-2-yl)methanol chloride
SMILESOCc1cccc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H14NO.ClH/c15-11-13-8-4-5-9-14(13)10-12-6-2-1-3-7-12;/h1-9,15H,10-11H2;1H/q+1;/p-1
InChIKeyYABXYOUJFFXQFO-UHFFFAOYSA-M
MW235.71 g/mol
LogP-1.48
Rot. Bonds3

About (1-benzylpyridin-1-ium-2-yl)methanol chloride

(1-benzylpyridin-1-ium-2-yl)methanol chloride (PubChem CID 23723136) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is (1-benzylpyridin-1-ium-2-yl)methanol chloride.

Molecular Properties

Compound Name(1-benzylpyridin-1-ium-2-yl)methanol chloride
PubChem CID23723136
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name(1-benzylpyridin-1-ium-2-yl)methanol chloride
SMILESOCc1cccc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H14NO.ClH/c15-11-13-8-4-5-9-14(13)10-12-6-2-1-3-7-12;/h1-9,15H,10-11H2;1H/q+1;/p-1
InChIKeyYABXYOUJFFXQFO-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 ≤ 500235.71
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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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyridin-1-ium-2-yl)methanol chloride?
The IUPAC name of (1-benzylpyridin-1-ium-2-yl)methanol chloride (CID 23723136) is (1-benzylpyridin-1-ium-2-yl)methanol chloride.
What is the SMILES notation for (1-benzylpyridin-1-ium-2-yl)methanol chloride?
The canonical SMILES for (1-benzylpyridin-1-ium-2-yl)methanol chloride is OCc1cccc[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of (1-benzylpyridin-1-ium-2-yl)methanol chloride?
The InChIKey is YABXYOUJFFXQFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.ClH/c15-11-13-8-4-5-9-14(13)10-12-6-2-1-3-7-12;/h1-9,15H,10-11H2;1H/q+1;/p-1.
What are the key properties of (1-benzylpyridin-1-ium-2-yl)methanol chloride?
(1-benzylpyridin-1-ium-2-yl)methanol chloride has a molecular weight of 235.71 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-2-yl)methanol chloride is sourced from PubChem (CID 23723136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).