4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol

C17H22NO+ — CID 11509227

IUPAC4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol
SMILESCCCC[n+]1ccc(-c2c(C)cc(O)cc2C)cc1
InChIInChI=1S/C17H21NO/c1-4-5-8-18-9-6-15(7-10-18)17-13(2)11-16(19)12-14(17)3/h6-7,9-12H,4-5,8H2,1-3H3/p+1
InChIKeyHPJAUTMMEJUDSK-UHFFFAOYSA-O
MW256.37 g/mol
LogP3.76
Rot. Bonds4

About 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol

4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol (PubChem CID 11509227) has the molecular formula C17H22NO+ and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol.

Molecular Properties

Compound Name4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol
PubChem CID11509227
Molecular FormulaC17H22NO+
Molecular Weight256.37 g/mol
Exact Mass256.17
IUPAC Name4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol
SMILESCCCC[n+]1ccc(-c2c(C)cc(O)cc2C)cc1
InChIInChI=1S/C17H21NO/c1-4-5-8-18-9-6-15(7-10-18)17-13(2)11-16(19)12-14(17)3/h6-7,9-12H,4-5,8H2,1-3H3/p+1
InChIKeyHPJAUTMMEJUDSK-UHFFFAOYSA-O
XLogP3.76
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.76
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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Related Compounds

1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
5-(4-hydroxy-2,6-dimethylphenyl)benzene-1,3-diol
CID 101299469
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
1-butyl-4-chloropyridin-1-ium
CID 139697464
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
CID 87942549

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol?
The IUPAC name of 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol (CID 11509227) is 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol.
What is the SMILES notation for 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol?
The canonical SMILES for 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol is CCCC[n+]1ccc(-c2c(C)cc(O)cc2C)cc1.
What is the InChIKey of 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol?
The InChIKey is HPJAUTMMEJUDSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO/c1-4-5-8-18-9-6-15(7-10-18)17-13(2)11-16(19)12-14(17)3/h6-7,9-12H,4-5,8H2,1-3H3/p+1.
What are the key properties of 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol?
4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol has a molecular weight of 256.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpyridin-1-ium-4-yl)-3,5-dimethylphenol is sourced from PubChem (CID 11509227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).