2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide

C9H20INO5 — CID 21127322

IUPAC2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide
SMILESC[N+](C)(C)CCO.I.O=C([O-])CCC(=O)O
InChIInChI=1S/C5H14NO.C4H6O4.HI/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8;/h7H,4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8);1H/q+1;;/p-1
InChIKeyPNIPZKZLNASHHJ-UHFFFAOYSA-M
MW349.17 g/mol
LogP-1.10
Rot. Bonds5

About 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide

2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide (PubChem CID 21127322) has the molecular formula C9H20INO5 and a molecular weight of 349.17 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide
PubChem CID21127322
Molecular FormulaC9H20INO5
Molecular Weight349.17 g/mol
Exact Mass349.04
IUPAC Name2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide
SMILESC[N+](C)(C)CCO.I.O=C([O-])CCC(=O)O
InChIInChI=1S/C5H14NO.C4H6O4.HI/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8;/h7H,4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8);1H/q+1;;/p-1
InChIKeyPNIPZKZLNASHHJ-UHFFFAOYSA-M
XLogP-1.10
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
CID 159467086
2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate
CID 87096007
carbonic acid;hydrogen carbonate;2-hydroxyethyl(trimethyl)azanium
CID 173335741
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-hydroxyethyl(trimethyl)azanium
CID 141327657
dipotassium;butanedioate;butanedioic acid;hydrate
CID 174286675
2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
CID 21472941

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide (CID 21127322) is 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide is C[N+](C)(C)CCO.I.O=C([O-])CCC(=O)O.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide?
The InChIKey is PNIPZKZLNASHHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C4H6O4.HI/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8;/h7H,4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8);1H/q+1;;/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide?
2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide has a molecular weight of 349.17 g/mol, XLogP of -1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide is sourced from PubChem (CID 21127322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).