1-hydroxy-2-(trimethylazaniumyl)ethanolate

C5H13NO2 — CID 57464204

IUPAC1-hydroxy-2-(trimethylazaniumyl)ethanolate
SMILESC[N+](C)(C)CC([O-])O
InChIInChI=1S/C5H13NO2/c1-6(2,3)4-5(7)8/h5,7H,4H2,1-3H3
InChIKeyZNTKZFZHESXDOR-UHFFFAOYSA-N
MW119.16 g/mol
LogP-1.63
Rot. Bonds2

About 1-hydroxy-2-(trimethylazaniumyl)ethanolate

1-hydroxy-2-(trimethylazaniumyl)ethanolate (PubChem CID 57464204) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is 1-hydroxy-2-(trimethylazaniumyl)ethanolate.

Molecular Properties

Compound Name1-hydroxy-2-(trimethylazaniumyl)ethanolate
PubChem CID57464204
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Name1-hydroxy-2-(trimethylazaniumyl)ethanolate
SMILESC[N+](C)(C)CC([O-])O
InChIInChI=1S/C5H13NO2/c1-6(2,3)4-5(7)8/h5,7H,4H2,1-3H3
InChIKeyZNTKZFZHESXDOR-UHFFFAOYSA-N
XLogP-1.63
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-1.63
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-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
(2-hydroxy-2-sulfanylethyl)-trimethylazanium
CID 87329040
2-hydroxypropyl(trimethyl)azanium iodide
CID 10263892
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
2-hydroxypropyl(trimethyl)azanium;perchloric acid
CID 87344465
bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
CID 173377336
(3-bromo-2-hydroxypropyl)-trimethylazanium bromide
CID 15617985
N,N-dimethylmethanamine;2-hydroxypropyl(trimethyl)azanium
CID 87756343
(2-hydroxy-3,3-dimethylbutyl)-trimethylazanium
CID 149481560
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 19437707

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(trimethylazaniumyl)ethanolate?
The IUPAC name of 1-hydroxy-2-(trimethylazaniumyl)ethanolate (CID 57464204) is 1-hydroxy-2-(trimethylazaniumyl)ethanolate.
What is the SMILES notation for 1-hydroxy-2-(trimethylazaniumyl)ethanolate?
The canonical SMILES for 1-hydroxy-2-(trimethylazaniumyl)ethanolate is C[N+](C)(C)CC([O-])O.
What is the InChIKey of 1-hydroxy-2-(trimethylazaniumyl)ethanolate?
The InChIKey is ZNTKZFZHESXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2/c1-6(2,3)4-5(7)8/h5,7H,4H2,1-3H3.
What are the key properties of 1-hydroxy-2-(trimethylazaniumyl)ethanolate?
1-hydroxy-2-(trimethylazaniumyl)ethanolate has a molecular weight of 119.16 g/mol, XLogP of -1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(trimethylazaniumyl)ethanolate is sourced from PubChem (CID 57464204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).