1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium

C18H24N+ — CID 59838099

IUPAC1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium
SMILESCc1cc(C)[n+](CCc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C18H24N/c1-13-10-16(4)19(17(5)11-13)9-8-18-7-6-14(2)15(3)12-18/h6-7,10-12H,8-9H2,1-5H3/q+1
InChIKeyOUAATRCLSGNEHQ-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.76
Rot. Bonds3

About 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium

1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium (PubChem CID 59838099) has the molecular formula C18H24N+ and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium
PubChem CID59838099
Molecular FormulaC18H24N+
Molecular Weight254.40 g/mol
Exact Mass254.19
IUPAC Name1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium
SMILESCc1cc(C)[n+](CCc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C18H24N/c1-13-10-16(4)19(17(5)11-13)9-8-18-7-6-14(2)15(3)12-18/h6-7,10-12H,8-9H2,1-5H3/q+1
InChIKeyOUAATRCLSGNEHQ-UHFFFAOYSA-N
XLogP3.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.76
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-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium (CID 59838099) is 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium is Cc1cc(C)[n+](CCc2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium?
The InChIKey is OUAATRCLSGNEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N/c1-13-10-16(4)19(17(5)11-13)9-8-18-7-6-14(2)15(3)12-18/h6-7,10-12H,8-9H2,1-5H3/q+1.
What are the key properties of 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium?
1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium has a molecular weight of 254.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)ethyl]-2,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 59838099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).