[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium

C20H36NO2+ — CID 27532172

IUPAC[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
SMILESCC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)C)cc1
InChIInChI=1S/C20H36NO2/c1-19(2,3)15-20(4,5)16-9-11-18(12-10-16)23-14-17(22)13-21(6,7)8/h9-12,17,22H,13-15H2,1-8H3/q+1/t17-/m1/s1
InChIKeyZOQHJZQAVQOOPB-QGZVFWFLSA-N
MW322.51 g/mol
LogP3.85
Rot. Bonds7

About [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium

[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium (PubChem CID 27532172) has the molecular formula C20H36NO2+ and a molecular weight of 322.51 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
PubChem CID27532172
Molecular FormulaC20H36NO2+
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
SMILESCC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)C)cc1
InChIInChI=1S/C20H36NO2/c1-19(2,3)15-20(4,5)16-9-11-18(12-10-16)23-14-17(22)13-21(6,7)8/h9-12,17,22H,13-15H2,1-8H3/q+1/t17-/m1/s1
InChIKeyZOQHJZQAVQOOPB-QGZVFWFLSA-N
XLogP3.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 53.85
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

ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
CID 43842249
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
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
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
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
(1,5-dimethylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]azanium
CID 2442582
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium?
The IUPAC name of [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium (CID 27532172) is [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium is CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)C)cc1.
What is the InChIKey of [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium?
The InChIKey is ZOQHJZQAVQOOPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H36NO2/c1-19(2,3)15-20(4,5)16-9-11-18(12-10-16)23-14-17(22)13-21(6,7)8/h9-12,17,22H,13-15H2,1-8H3/q+1/t17-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium?
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium has a molecular weight of 322.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium is sourced from PubChem (CID 27532172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).