1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium

C14H15ClN+ — CID 3273362

IUPAC1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](Cc2ccccc2Cl)c(C)c1
InChIInChI=1S/C14H15ClN/c1-11-7-8-16(12(2)9-11)10-13-5-3-4-6-14(13)15/h3-9H,10H2,1-2H3/q+1
InChIKeyQPXHBUBCJOAJCJ-UHFFFAOYSA-N
MW232.73 g/mol
LogP3.29
Rot. Bonds2

About 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium

1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium (PubChem CID 3273362) has the molecular formula C14H15ClN+ and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium
PubChem CID3273362
Molecular FormulaC14H15ClN+
Molecular Weight232.73 g/mol
Exact Mass232.09
IUPAC Name1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](Cc2ccccc2Cl)c(C)c1
InChIInChI=1S/C14H15ClN/c1-11-7-8-16(12(2)9-11)10-13-5-3-4-6-14(13)15/h3-9H,10H2,1-2H3/q+1
InChIKeyQPXHBUBCJOAJCJ-UHFFFAOYSA-N
XLogP3.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium (CID 3273362) is 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium is Cc1cc[n+](Cc2ccccc2Cl)c(C)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium?
The InChIKey is QPXHBUBCJOAJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN/c1-11-7-8-16(12(2)9-11)10-13-5-3-4-6-14(13)15/h3-9H,10H2,1-2H3/q+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium?
1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium has a molecular weight of 232.73 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2,4-dimethylpyridin-1-ium is sourced from PubChem (CID 3273362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).