2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium

C12H26NO3+ — CID 20740958

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCO
InChIInChI=1S/C12H26NO3/c1-6-12(2,3)11(15)16-10-8-13(4,5)7-9-14/h14H,6-10H2,1-5H3/q+1
InChIKeyOZERXKADZBUAHA-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.03
Rot. Bonds7

About 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium

2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 20740958) has the molecular formula C12H26NO3+ and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID20740958
Molecular FormulaC12H26NO3+
Molecular Weight232.34 g/mol
Exact Mass232.19
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCO
InChIInChI=1S/C12H26NO3/c1-6-12(2,3)11(15)16-10-8-13(4,5)7-9-14/h14H,6-10H2,1-5H3/q+1
InChIKeyOZERXKADZBUAHA-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium (CID 20740958) is 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium is CCC(C)(C)C(=O)OCC[N+](C)(C)CCO.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is OZERXKADZBUAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO3/c1-6-12(2,3)11(15)16-10-8-13(4,5)7-9-14/h14H,6-10H2,1-5H3/q+1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium?
2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 232.34 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 20740958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).