3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate

C21H43NO6S — CID 177466237

IUPAC3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCOCCOC(=O)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H43NO6S/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-18-28-21(23)20-22(2,3)15-14-19-29(24,25)26/h4-20H2,1-3H3
InChIKeyCNSOBBOIJAQHNA-UHFFFAOYSA-N
MW437.64 g/mol
LogP3.48
Rot. Bonds20

About 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate

3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 177466237) has the molecular formula C21H43NO6S and a molecular weight of 437.64 g/mol. Its IUPAC name is 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
PubChem CID177466237
Molecular FormulaC21H43NO6S
Molecular Weight437.64 g/mol
Exact Mass437.28
IUPAC Name3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCOCCOC(=O)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H43NO6S/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-18-28-21(23)20-22(2,3)15-14-19-29(24,25)26/h4-20H2,1-3H3
InChIKeyCNSOBBOIJAQHNA-UHFFFAOYSA-N
XLogP3.48
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 53.48
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium
CID 177466238
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate
CID 53477172
(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 175793635
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
4-octanoyloxybutane-1-sulfonate
CID 140615813

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate (CID 177466237) is 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate is CCCCCCCCCCCCOCCOC(=O)C[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is CNSOBBOIJAQHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO6S/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-18-28-21(23)20-22(2,3)15-14-19-29(24,25)26/h4-20H2,1-3H3.
What are the key properties of 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 437.64 g/mol, XLogP of 3.48, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 177466237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).