2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium

C16H36NO2+ — CID 123439848

IUPAC2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium
SMILESCC(C)(C)C(C)(C(O)OCC[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C16H36NO2/c1-14(2,3)16(7,15(4,5)6)13(18)19-12-11-17(8,9)10/h13,18H,11-12H2,1-10H3/q+1
InChIKeyVLHJGXAYXYYJKQ-UHFFFAOYSA-N
MW274.47 g/mol
LogP3.13
Rot. Bonds5

About 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium

2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium (PubChem CID 123439848) has the molecular formula C16H36NO2+ and a molecular weight of 274.47 g/mol. Its IUPAC name is 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium
PubChem CID123439848
Molecular FormulaC16H36NO2+
Molecular Weight274.47 g/mol
Exact Mass274.27
IUPAC Name2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium
SMILESCC(C)(C)C(C)(C(O)OCC[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C16H36NO2/c1-14(2,3)16(7,15(4,5)6)13(18)19-12-11-17(8,9)10/h13,18H,11-12H2,1-10H3/q+1
InChIKeyVLHJGXAYXYYJKQ-UHFFFAOYSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[dihydroxy(methoxy)phosphaniumyl]oxyethyl-trimethylazanium
CID 21028953
2-(1-hydroxy-2-methylbutoxy)ethyl-trimethylazanium;methane
CID 159618935
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium
CID 175461532
2-hydroperoxyethyl(trimethyl)azanium;sulfane
CID 174916235
2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium
CID 90374847
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride
CID 175461531
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
CID 20759371
2-(2-amino-2-hydroxypropoxy)ethyl-trimethylazanium
CID 175060637
2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium
CID 167404062
1-(2-aminoethoxy)-2,2-dimethylpropan-1-ol
CID 123688713
2-benzhydryloxyethyl(trimethyl)azanium
CID 26536
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium?
The IUPAC name of 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium (CID 123439848) is 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium is CC(C)(C)C(C)(C(O)OCC[N+](C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium?
The InChIKey is VLHJGXAYXYYJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36NO2/c1-14(2,3)16(7,15(4,5)6)13(18)19-12-11-17(8,9)10/h13,18H,11-12H2,1-10H3/q+1.
What are the key properties of 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium?
2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium has a molecular weight of 274.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium is sourced from PubChem (CID 123439848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).