2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate

C11H25NO5S — CID 91442841

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
SMILESCCC(C)(C)C(=O)OCC[NH+](C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO2.CH4O3S/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-5(2,3)4/h6-8H2,1-5H3;1H3,(H,2,3,4)
InChIKeyLGGVQXRSDPGJQA-UHFFFAOYSA-N
MW283.39 g/mol
LogP-0.73
Rot. Bonds5

About 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate

2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate (PubChem CID 91442841) has the molecular formula C11H25NO5S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
PubChem CID91442841
Molecular FormulaC11H25NO5S
Molecular Weight283.39 g/mol
Exact Mass283.15
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
SMILESCCC(C)(C)C(=O)OCC[NH+](C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO2.CH4O3S/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-5(2,3)4/h6-8H2,1-5H3;1H3,(H,2,3,4)
InChIKeyLGGVQXRSDPGJQA-UHFFFAOYSA-N
XLogP-0.73
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethyl-2-methylpentanoate
CID 159475800
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate
CID 159594845
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate (CID 91442841) is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate is CCC(C)(C)C(=O)OCC[NH+](C)C.CS(=O)(=O)[O-].
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate?
The InChIKey is LGGVQXRSDPGJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.CH4O3S/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-5(2,3)4/h6-8H2,1-5H3;1H3,(H,2,3,4).
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate?
2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate has a molecular weight of 283.39 g/mol, XLogP of -0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate is sourced from PubChem (CID 91442841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).