2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol

C22H30NO+ — CID 175820338

IUPAC2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol
SMILESCc1ccc(O)c(-c2ccccc2CCC2CCCC[N+]2(C)C)c1
InChIInChI=1S/C22H29NO/c1-17-11-14-22(24)21(16-17)20-10-5-4-8-18(20)12-13-19-9-6-7-15-23(19,2)3/h4-5,8,10-11,14,16,19H,6-7,9,12-13,15H2,1-3H3/p+1
InChIKeyXIYAOVJRECSARD-UHFFFAOYSA-O
MW324.49 g/mol
LogP4.93
Rot. Bonds4

About 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol

2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol (PubChem CID 175820338) has the molecular formula C22H30NO+ and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol.

Molecular Properties

Compound Name2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol
PubChem CID175820338
Molecular FormulaC22H30NO+
Molecular Weight324.49 g/mol
Exact Mass324.23
IUPAC Name2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol
SMILESCc1ccc(O)c(-c2ccccc2CCC2CCCC[N+]2(C)C)c1
InChIInChI=1S/C22H29NO/c1-17-11-14-22(24)21(16-17)20-10-5-4-8-18(20)12-13-19-9-6-7-15-23(19,2)3/h4-5,8,10-11,14,16,19H,6-7,9,12-13,15H2,1-3H3/p+1
InChIKeyXIYAOVJRECSARD-UHFFFAOYSA-O
XLogP4.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol?
The IUPAC name of 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol (CID 175820338) is 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol.
What is the SMILES notation for 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol?
The canonical SMILES for 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol is Cc1ccc(O)c(-c2ccccc2CCC2CCCC[N+]2(C)C)c1.
What is the InChIKey of 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol?
The InChIKey is XIYAOVJRECSARD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29NO/c1-17-11-14-22(24)21(16-17)20-10-5-4-8-18(20)12-13-19-9-6-7-15-23(19,2)3/h4-5,8,10-11,14,16,19H,6-7,9,12-13,15H2,1-3H3/p+1.
What are the key properties of 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol?
2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol has a molecular weight of 324.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol is sourced from PubChem (CID 175820338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).