[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate

C9H22ClNO3 — CID 142409793

IUPAC[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate
SMILESC[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.O.[Cl-]
InChIInChI=1S/C9H20NO2.ClH.H2O/c1-7-9(11)5-8(12-7)6-10(2,3)4;;/h7-9,11H,5-6H2,1-4H3;1H;1H2/q+1;;/p-1/t7-,8-,9+;;/m0../s1
InChIKeyDLIBMSFYMQZCQT-DXDZSCKISA-M
MW227.73 g/mol
LogP-3.59
Rot. Bonds2

About [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate

[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate (PubChem CID 142409793) has the molecular formula C9H22ClNO3 and a molecular weight of 227.73 g/mol. Its IUPAC name is [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate.

Molecular Properties

Compound Name[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate
PubChem CID142409793
Molecular FormulaC9H22ClNO3
Molecular Weight227.73 g/mol
Exact Mass227.13
IUPAC Name[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate
SMILESC[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.O.[Cl-]
InChIInChI=1S/C9H20NO2.ClH.H2O/c1-7-9(11)5-8(12-7)6-10(2,3)4;;/h7-9,11H,5-6H2,1-4H3;1H;1H2/q+1;;/p-1/t7-,8-,9+;;/m0../s1
InChIKeyDLIBMSFYMQZCQT-DXDZSCKISA-M
XLogP-3.59
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 5-3.59
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

[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 9308
[(2S,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 11066550
[(2R,4R,5S)-4-fluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 6101943
[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 102138015
[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 10668987
trimethyl(oxiran-2-ylmethyl)azanium;hydrate
CID 174817905
trihydroxy-[(4-hydroxy-5-methyloxolan-2-yl)methoxy]phosphanium
CID 90227276
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
(3-hydroxyoxiran-2-yl)methyl-trimethylazanium chloride
CID 175165220
ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide
CID 23273617

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate?
The IUPAC name of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate (CID 142409793) is [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate.
What is the SMILES notation for [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate?
The canonical SMILES for [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate is C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.O.[Cl-].
What is the InChIKey of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate?
The InChIKey is DLIBMSFYMQZCQT-DXDZSCKISA-M. The full InChI is InChI=1S/C9H20NO2.ClH.H2O/c1-7-9(11)5-8(12-7)6-10(2,3)4;;/h7-9,11H,5-6H2,1-4H3;1H;1H2/q+1;;/p-1/t7-,8-,9+;;/m0../s1.
What are the key properties of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate?
[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate has a molecular weight of 227.73 g/mol, XLogP of -3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate is sourced from PubChem (CID 142409793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).