2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium

C17H22N+ — CID 167365680

IUPAC2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
SMILESCCCCc1ccc(C)c(-c2cccc[n+]2C)c1
InChIInChI=1S/C17H22N/c1-4-5-8-15-11-10-14(2)16(13-15)17-9-6-7-12-18(17)3/h6-7,9-13H,4-5,8H2,1-3H3/q+1
InChIKeyVTWFBQXZWAUMEV-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.83
Rot. Bonds4

About 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium

2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium (PubChem CID 167365680) has the molecular formula C17H22N+ and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
PubChem CID167365680
Molecular FormulaC17H22N+
Molecular Weight240.37 g/mol
Exact Mass240.17
IUPAC Name2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
SMILESCCCCc1ccc(C)c(-c2cccc[n+]2C)c1
InChIInChI=1S/C17H22N/c1-4-5-8-15-11-10-14(2)16(13-15)17-9-6-7-12-18(17)3/h6-7,9-13H,4-5,8H2,1-3H3/q+1
InChIKeyVTWFBQXZWAUMEV-UHFFFAOYSA-N
XLogP3.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.83
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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Related Compounds

1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
CID 167365516
1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
CID 145473308
1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950
2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159667026
4-[6-(4-ethylphenyl)hexyl]-2-methyl-1-(2-methylphenyl)benzene
CID 143490654
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158656177
5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium
CID 10408854
3-(4-methyl-3-phenylphenyl)propan-1-ol
CID 117325760
2,5-dibutyl-3-phenylphenol
CID 122215941

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium (CID 167365680) is 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium is CCCCc1ccc(C)c(-c2cccc[n+]2C)c1.
What is the InChIKey of 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
The InChIKey is VTWFBQXZWAUMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N/c1-4-5-8-15-11-10-14(2)16(13-15)17-9-6-7-12-18(17)3/h6-7,9-13H,4-5,8H2,1-3H3/q+1.
What are the key properties of 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium?
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium has a molecular weight of 240.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167365680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).