trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium

C12H26NO2+ — CID 20759371

IUPACtrimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
SMILESCC(C(=O)OCC[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C12H26NO2/c1-10(12(2,3)4)11(14)15-9-8-13(5,6)7/h10H,8-9H2,1-7H3/q+1
InChIKeyYBFFTDKRIYNMEU-UHFFFAOYSA-N
MW216.34 g/mol
LogP1.92
Rot. Bonds4

About trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium

trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium (PubChem CID 20759371) has the molecular formula C12H26NO2+ and a molecular weight of 216.34 g/mol. Its IUPAC name is trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
PubChem CID20759371
Molecular FormulaC12H26NO2+
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Nametrimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
SMILESCC(C(=O)OCC[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C12H26NO2/c1-10(12(2,3)4)11(14)15-9-8-13(5,6)7/h10H,8-9H2,1-7H3/q+1
InChIKeyYBFFTDKRIYNMEU-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium 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

trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-ethoxyethyl 2,3,3-trimethylbutanoate
CID 87160003
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium
CID 2009
2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium
CID 91037347
2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide
CID 3056001
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456
2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
CID 58882718
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium (CID 20759371) is trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium is CC(C(=O)OCC[N+](C)(C)C)C(C)(C)C.
What is the InChIKey of trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium?
The InChIKey is YBFFTDKRIYNMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO2/c1-10(12(2,3)4)11(14)15-9-8-13(5,6)7/h10H,8-9H2,1-7H3/q+1.
What are the key properties of trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium?
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium has a molecular weight of 216.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium is sourced from PubChem (CID 20759371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).