ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium

C21H38NO2+ — CID 43842249

IUPACethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
SMILESCC[N+](C)(C)CC(O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C21H38NO2/c1-9-22(7,8)14-18(23)15-24-19-12-10-17(11-13-19)21(5,6)16-20(2,3)4/h10-13,18,23H,9,14-16H2,1-8H3/q+1
InChIKeyURHWABGLMQYBND-UHFFFAOYSA-N
MW336.54 g/mol
LogP4.24
Rot. Bonds8

About ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium

ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium (PubChem CID 43842249) has the molecular formula C21H38NO2+ and a molecular weight of 336.54 g/mol. Its IUPAC name is ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
PubChem CID43842249
Molecular FormulaC21H38NO2+
Molecular Weight336.54 g/mol
Exact Mass336.29
IUPAC Nameethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
SMILESCC[N+](C)(C)CC(O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C21H38NO2/c1-9-22(7,8)14-18(23)15-24-19-12-10-17(11-13-19)21(5,6)16-20(2,3)4/h10-13,18,23H,9,14-16H2,1-8H3/q+1
InChIKeyURHWABGLMQYBND-UHFFFAOYSA-N
XLogP4.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
1-(diethylamino)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807375
1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807362
(R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium
CID 124768194
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
1-(2,2,6,6-tetramethylpiperidin-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807376
(2R)-1-amino-3-[4-(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 9159137
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
1-methoxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-amine
CID 107506531
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?
The IUPAC name of ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium (CID 43842249) is ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium.
What is the SMILES notation for ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?
The canonical SMILES for ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium is CC[N+](C)(C)CC(O)COc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?
The InChIKey is URHWABGLMQYBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38NO2/c1-9-22(7,8)14-18(23)15-24-19-12-10-17(11-13-19)21(5,6)16-20(2,3)4/h10-13,18,23H,9,14-16H2,1-8H3/q+1.
What are the key properties of ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?
ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium has a molecular weight of 336.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium is sourced from PubChem (CID 43842249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).