2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate

C29H59NO7 — CID 177444176

IUPAC2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate
SMILESCCCCCCCCCCCCCCCCOCCOCCOCCOCC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C29H59NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-23-24-37-27-28(31)25-30(2,3)26-29(32)33/h28,31H,4-27H2,1-3H3
InChIKeyYAMIAQSUVQRCHZ-UHFFFAOYSA-N
MW533.79 g/mol
LogP3.72
Rot. Bonds30

About 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate

2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate (PubChem CID 177444176) has the molecular formula C29H59NO7 and a molecular weight of 533.79 g/mol. Its IUPAC name is 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate
PubChem CID177444176
Molecular FormulaC29H59NO7
Molecular Weight533.79 g/mol
Exact Mass533.43
IUPAC Name2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate
SMILESCCCCCCCCCCCCCCCCOCCOCCOCCOCC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C29H59NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-23-24-37-27-28(31)25-30(2,3)26-29(32)33/h28,31H,4-27H2,1-3H3
InChIKeyYAMIAQSUVQRCHZ-UHFFFAOYSA-N
XLogP3.72
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 102439976
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate
CID 159624077
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate?
The IUPAC name of 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate (CID 177444176) is 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate is CCCCCCCCCCCCCCCCOCCOCCOCCOCC(O)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate?
The InChIKey is YAMIAQSUVQRCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-23-24-37-27-28(31)25-30(2,3)26-29(32)33/h28,31H,4-27H2,1-3H3.
What are the key properties of 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate?
2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate has a molecular weight of 533.79 g/mol, XLogP of 3.72, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate is sourced from PubChem (CID 177444176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).