2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium

C13H28NO5S+ — CID 59513010

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18/h6-11H2,1-5H3/p+1
InChIKeyFWWZFQLWNLEREG-UHFFFAOYSA-O
MW310.44 g/mol
LogP1.32
Rot. Bonds9

About 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium

2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 59513010) has the molecular formula C13H28NO5S+ and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID59513010
Molecular FormulaC13H28NO5S+
Molecular Weight310.44 g/mol
Exact Mass310.17
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18/h6-11H2,1-5H3/p+1
InChIKeyFWWZFQLWNLEREG-UHFFFAOYSA-O
XLogP1.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 162702755
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
CID 123819619
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium (CID 59513010) is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium is CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is FWWZFQLWNLEREG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27NO5S/c1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18/h6-11H2,1-5H3/p+1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium?
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 310.44 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 59513010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).