(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide

C7H18N2O3 — CID 15630699

IUPAC(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide
SMILESC[N+](C)(C)CC(O)CC(N)=O.[OH-]
InChIInChI=1S/C7H16N2O2.H2O/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H2
InChIKeyCVKLISVCMHPWKX-UHFFFAOYSA-N
MW178.23 g/mol
LogP-1.25
Rot. Bonds4

About (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide

(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide (PubChem CID 15630699) has the molecular formula C7H18N2O3 and a molecular weight of 178.23 g/mol. Its IUPAC name is (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide.

Molecular Properties

Compound Name(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide
PubChem CID15630699
Molecular FormulaC7H18N2O3
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide
SMILESC[N+](C)(C)CC(O)CC(N)=O.[OH-]
InChIInChI=1S/C7H16N2O2.H2O/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H2
InChIKeyCVKLISVCMHPWKX-UHFFFAOYSA-N
XLogP-1.25
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
3-hydroxypentanamide;hydrochloride
CID 174591125
(3S)-4-amino-3-hydroxybutanamide
CID 12536775
3-methylbutanamide
CID 87933309
(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87324443
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
CID 173117652
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide?
The IUPAC name of (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide (CID 15630699) is (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide.
What is the SMILES notation for (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide?
The canonical SMILES for (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide is C[N+](C)(C)CC(O)CC(N)=O.[OH-].
What is the InChIKey of (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide?
The InChIKey is CVKLISVCMHPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2.H2O/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H2.
What are the key properties of (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide?
(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide has a molecular weight of 178.23 g/mol, XLogP of -1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide is sourced from PubChem (CID 15630699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).