2-[dodecyl(dimethyl)azaniumyl]acetate

C32H66N2O4 — CID 172850444

IUPAC2-[dodecyl(dimethyl)azaniumyl]acetate
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/2C16H33NO2/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h2*4-15H2,1-3H3
InChIKeyXZLQFUPSIZITIB-UHFFFAOYSA-N
MW542.89 g/mol
LogP5.47
Rot. Bonds26

About 2-[dodecyl(dimethyl)azaniumyl]acetate

2-[dodecyl(dimethyl)azaniumyl]acetate (PubChem CID 172850444) has the molecular formula C32H66N2O4 and a molecular weight of 542.89 g/mol. Its IUPAC name is 2-[dodecyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[dodecyl(dimethyl)azaniumyl]acetate
PubChem CID172850444
Molecular FormulaC32H66N2O4
Molecular Weight542.89 g/mol
Exact Mass542.50
IUPAC Name2-[dodecyl(dimethyl)azaniumyl]acetate
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/2C16H33NO2/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h2*4-15H2,1-3H3
InChIKeyXZLQFUPSIZITIB-UHFFFAOYSA-N
XLogP5.47
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 55.47
H-Bond Donors ≤ 50
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'}

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Related Compounds

dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
butanoate;didecyl(dimethyl)azanium
CID 175270974
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
carboxymethyl-docosyl-dimethylazanium
CID 21149404
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
CID 142637190
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
propanoate;triheptyl(methyl)azanium
CID 139992270
trimethyl(undecyl)azanium acetate
CID 174998472
dimethyl(dioctyl)azanium;methyl carbonate
CID 160720913

Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[dodecyl(dimethyl)azaniumyl]acetate (CID 172850444) is 2-[dodecyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[dodecyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[dodecyl(dimethyl)azaniumyl]acetate is CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dodecyl(dimethyl)azaniumyl]acetate?
The InChIKey is XZLQFUPSIZITIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H33NO2/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h2*4-15H2,1-3H3.
What are the key properties of 2-[dodecyl(dimethyl)azaniumyl]acetate?
2-[dodecyl(dimethyl)azaniumyl]acetate has a molecular weight of 542.89 g/mol, XLogP of 5.47, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 172850444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).