dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium

C7H18NO4S+ — CID 59371914

IUPACdimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
SMILESCC(C)[N+](C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-7(2)8(3,4)5-6-12-13(9,10)11/h7H,5-6H2,1-4H3/p+1
InChIKeyXWNXEPYUHYSMOY-UHFFFAOYSA-O
MW212.29 g/mol
LogP0.29
Rot. Bonds5

About dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium

dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium (PubChem CID 59371914) has the molecular formula C7H18NO4S+ and a molecular weight of 212.29 g/mol. Its IUPAC name is dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
PubChem CID59371914
Molecular FormulaC7H18NO4S+
Molecular Weight212.29 g/mol
Exact Mass212.10
IUPAC Namedimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
SMILESCC(C)[N+](C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-7(2)8(3,4)5-6-12-13(9,10)11/h7H,5-6H2,1-4H3/p+1
InChIKeyXWNXEPYUHYSMOY-UHFFFAOYSA-O
XLogP0.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate
CID 59400064
dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
CID 171465522
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
2-methoxyethyl-dimethyl-propan-2-ylazanium
CID 123576136
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
2-methylsulfanylethyl hydrogen sulfate
CID 59815369
ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
CID 173151092
dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
CID 171465484
propyl hydrogen sulfate;hydrate
CID 88639002
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045107
2-[2-(2-methoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 59816255
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224

Frequently Asked Questions

What is the IUPAC name of dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium?
The IUPAC name of dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium (CID 59371914) is dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium.
What is the SMILES notation for dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium?
The canonical SMILES for dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium is CC(C)[N+](C)(C)CCOS(=O)(=O)O.
What is the InChIKey of dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium?
The InChIKey is XWNXEPYUHYSMOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO4S/c1-7(2)8(3,4)5-6-12-13(9,10)11/h7H,5-6H2,1-4H3/p+1.
What are the key properties of dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium?
dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium has a molecular weight of 212.29 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium is sourced from PubChem (CID 59371914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).