2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate

C7H17NO4S — CID 59400064

IUPAC2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate
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
InChIKeyXWNXEPYUHYSMOY-UHFFFAOYSA-N
MW211.28 g/mol
LogP-0.05
Rot. Bonds5

About 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate

2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate (PubChem CID 59400064) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate.

Molecular Properties

Compound Name2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate
PubChem CID59400064
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate
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
InChIKeyXWNXEPYUHYSMOY-UHFFFAOYSA-N
XLogP-0.05
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
CID 59371914
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
sodium 10-hydroxyundecyl sulfate
CID 175188070
2-[dimethyl(propan-2-yl)azaniumyl]ethyl methyl phosphate
CID 153309185
2-[dimethyl(propan-2-yl)azaniumyl]ethyl propan-2-yl phosphate
CID 155766203
ethyl sulfate;tetramethylphosphanium
CID 161050866
lithium 2-methylpropyl sulfate
CID 158872210
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
decyl(trimethyl)azanium;dodecyl sulfate
CID 87665882
sodium;methane;2-(2-methylbutoxy)ethyl sulfate
CID 161331951
decyl(trimethyl)azanium;hexadecyl sulfate
CID 22145052
3-methyldecyl sulfate
CID 24796516

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate?
The IUPAC name of 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate (CID 59400064) is 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate.
What is the SMILES notation for 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate?
The canonical SMILES for 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate is CC(C)[N+](C)(C)CCOS(=O)(=O)[O-].
What is the InChIKey of 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate?
The InChIKey is XWNXEPYUHYSMOY-UHFFFAOYSA-N. 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.
What are the key properties of 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate?
2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate has a molecular weight of 211.28 g/mol, XLogP of -0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate is sourced from PubChem (CID 59400064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).