ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium

C16H26NO3+ — CID 118135437

IUPACethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
SMILESCC[N+](C)(C)CCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C16H26NO3/c1-6-17(4,5)11-12-20-14-9-7-13(8-10-14)15(18)16(2,3)19/h7-10,19H,6,11-12H2,1-5H3/q+1
InChIKeyXAAHGNNZMGRJEO-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.12
Rot. Bonds7

About ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium

ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium (PubChem CID 118135437) has the molecular formula C16H26NO3+ and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
PubChem CID118135437
Molecular FormulaC16H26NO3+
Molecular Weight280.39 g/mol
Exact Mass280.19
IUPAC Nameethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
SMILESCC[N+](C)(C)CCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C16H26NO3/c1-6-17(4,5)11-12-20-14-9-7-13(8-10-14)15(18)16(2,3)19/h7-10,19H,6,11-12H2,1-5H3/q+1
InChIKeyXAAHGNNZMGRJEO-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium?
The IUPAC name of ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium (CID 118135437) is ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium.
What is the SMILES notation for ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium?
The canonical SMILES for ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium is CC[N+](C)(C)CCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium?
The InChIKey is XAAHGNNZMGRJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO3/c1-6-17(4,5)11-12-20-14-9-7-13(8-10-14)15(18)16(2,3)19/h7-10,19H,6,11-12H2,1-5H3/q+1.
What are the key properties of ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium?
ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium has a molecular weight of 280.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 118135437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).