1-benzyl-4-methoxypyridin-1-ium chloride

C13H14ClNO — CID 86092210

IUPAC1-benzyl-4-methoxypyridin-1-ium chloride
SMILESCOc1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H14NO.ClH/c1-15-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyKPWSFTQCNGGWKI-UHFFFAOYSA-M
MW235.71 g/mol
LogP-0.96
Rot. Bonds3

About 1-benzyl-4-methoxypyridin-1-ium chloride

1-benzyl-4-methoxypyridin-1-ium chloride (PubChem CID 86092210) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-benzyl-4-methoxypyridin-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-4-methoxypyridin-1-ium chloride
PubChem CID86092210
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-benzyl-4-methoxypyridin-1-ium chloride
SMILESCOc1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H14NO.ClH/c1-15-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyKPWSFTQCNGGWKI-UHFFFAOYSA-M
XLogP-0.96
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-methoxypyridin-1-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
CID 15047337
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzylpyridin-1-ium;ethane
CID 90840399
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride
CID 10005142
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium
CID 8859751
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methoxypyridin-1-ium chloride?
The IUPAC name of 1-benzyl-4-methoxypyridin-1-ium chloride (CID 86092210) is 1-benzyl-4-methoxypyridin-1-ium chloride.
What is the SMILES notation for 1-benzyl-4-methoxypyridin-1-ium chloride?
The canonical SMILES for 1-benzyl-4-methoxypyridin-1-ium chloride is COc1cc[n+](Cc2ccccc2)cc1.[Cl-].
What is the InChIKey of 1-benzyl-4-methoxypyridin-1-ium chloride?
The InChIKey is KPWSFTQCNGGWKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.ClH/c1-15-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-4-methoxypyridin-1-ium chloride?
1-benzyl-4-methoxypyridin-1-ium chloride has a molecular weight of 235.71 g/mol, XLogP of -0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methoxypyridin-1-ium chloride is sourced from PubChem (CID 86092210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).