3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate

C13H27NO5S — CID 171465470

IUPAC3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
SMILESCC[N+](CC)(CCCS(=O)(=O)[O-])CCOC(=O)C(C)C
InChIInChI=1S/C13H27NO5S/c1-5-14(6-2,8-7-11-20(16,17)18)9-10-19-13(15)12(3)4/h12H,5-11H2,1-4H3
InChIKeyOWZCOTZNQAEHSZ-UHFFFAOYSA-N
MW309.43 g/mol
LogP0.98
Rot. Bonds10

About 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate

3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate (PubChem CID 171465470) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
PubChem CID171465470
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
SMILESCC[N+](CC)(CCCS(=O)(=O)[O-])CCOC(=O)C(C)C
InChIInChI=1S/C13H27NO5S/c1-5-14(6-2,8-7-11-20(16,17)18)9-10-19-13(15)12(3)4/h12H,5-11H2,1-4H3
InChIKeyOWZCOTZNQAEHSZ-UHFFFAOYSA-N
XLogP0.98
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate
CID 171465518
3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate
CID 101198873
3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 100965347
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
CID 171376195
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium
CID 167097388
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
CID 163394782

Frequently Asked Questions

What is the IUPAC name of 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate (CID 171465470) is 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate is CC[N+](CC)(CCCS(=O)(=O)[O-])CCOC(=O)C(C)C.
What is the InChIKey of 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is OWZCOTZNQAEHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-5-14(6-2,8-7-11-20(16,17)18)9-10-19-13(15)12(3)4/h12H,5-11H2,1-4H3.
What are the key properties of 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 309.43 g/mol, XLogP of 0.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 171465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).