2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate

C26H53NO6 — CID 177398326

IUPAC2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCCCOCCOCCOCCOCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C26H53NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-30-19-21-32-23-24-33-22-20-31-18-16-27(2,3)25-26(28)29/h4-25H2,1-3H3
InChIKeyPQRGTONVTBPKOI-UHFFFAOYSA-N
MW475.71 g/mol
LogP3.58
Rot. Bonds27

About 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate

2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate (PubChem CID 177398326) has the molecular formula C26H53NO6 and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
PubChem CID177398326
Molecular FormulaC26H53NO6
Molecular Weight475.71 g/mol
Exact Mass475.39
IUPAC Name2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCCCOCCOCCOCCOCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C26H53NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-30-19-21-32-23-24-33-22-20-31-18-16-27(2,3)25-26(28)29/h4-25H2,1-3H3
InChIKeyPQRGTONVTBPKOI-UHFFFAOYSA-N
XLogP3.58
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate
CID 177444176
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
sodium;1-decoxydecane;acetate
CID 154928791
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 101104500
sodium 2-(2-hexadecoxyethoxy)acetate
CID 23688956
(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184
2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
CID 162451206
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride
CID 90473135

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate (CID 177398326) is 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate is CCCCCCCCCCCCCCOCCOCCOCCOCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate?
The InChIKey is PQRGTONVTBPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-30-19-21-32-23-24-33-22-20-31-18-16-27(2,3)25-26(28)29/h4-25H2,1-3H3.
What are the key properties of 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate?
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate has a molecular weight of 475.71 g/mol, XLogP of 3.58, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate is sourced from PubChem (CID 177398326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).