2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium

C10H22NO4+ — CID 138966010

IUPAC2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium
SMILESCC(=O)OCC(O)COCC[N+](C)(C)C
InChIInChI=1S/C10H22NO4/c1-9(12)15-8-10(13)7-14-6-5-11(2,3)4/h10,13H,5-8H2,1-4H3/q+1
InChIKeyHLDRCOGTTVKWPK-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.37
Rot. Bonds7

About 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium

2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium (PubChem CID 138966010) has the molecular formula C10H22NO4+ and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium
PubChem CID138966010
Molecular FormulaC10H22NO4+
Molecular Weight220.29 g/mol
Exact Mass220.15
IUPAC Name2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium
SMILESCC(=O)OCC(O)COCC[N+](C)(C)C
InChIInChI=1S/C10H22NO4/c1-9(12)15-8-10(13)7-14-6-5-11(2,3)4/h10,13H,5-8H2,1-4H3/q+1
InChIKeyHLDRCOGTTVKWPK-UHFFFAOYSA-N
XLogP-0.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium?
The IUPAC name of 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium (CID 138966010) is 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium is CC(=O)OCC(O)COCC[N+](C)(C)C.
What is the InChIKey of 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium?
The InChIKey is HLDRCOGTTVKWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO4/c1-9(12)15-8-10(13)7-14-6-5-11(2,3)4/h10,13H,5-8H2,1-4H3/q+1.
What are the key properties of 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium?
2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium has a molecular weight of 220.29 g/mol, XLogP of -0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxy-2-hydroxypropoxy)ethyl-trimethylazanium is sourced from PubChem (CID 138966010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).