bis(2-hydroxyethyl)azanium;hydrogen sulfate

C4H13NO6S — CID 57375716

IUPACbis(2-hydroxyethyl)azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.OCC[NH2+]CCO
InChIInChI=1S/C4H11NO2.H2O4S/c6-3-1-5-2-4-7;1-5(2,3)4/h5-7H,1-4H2;(H2,1,2,3,4)
InChIKeyPMIUHGKUXIEDLL-UHFFFAOYSA-N
MW203.22 g/mol
LogP-3.46
Rot. Bonds4

About bis(2-hydroxyethyl)azanium;hydrogen sulfate

bis(2-hydroxyethyl)azanium;hydrogen sulfate (PubChem CID 57375716) has the molecular formula C4H13NO6S and a molecular weight of 203.22 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;hydrogen sulfate
PubChem CID57375716
Molecular FormulaC4H13NO6S
Molecular Weight203.22 g/mol
Exact Mass203.05
IUPAC Namebis(2-hydroxyethyl)azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.OCC[NH2+]CCO
InChIInChI=1S/C4H11NO2.H2O4S/c6-3-1-5-2-4-7;1-5(2,3)4/h5-7H,1-4H2;(H2,1,2,3,4)
InChIKeyPMIUHGKUXIEDLL-UHFFFAOYSA-N
XLogP-3.46
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-3.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;hydrogen sulfate?
The IUPAC name of bis(2-hydroxyethyl)azanium;hydrogen sulfate (CID 57375716) is bis(2-hydroxyethyl)azanium;hydrogen sulfate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;hydrogen sulfate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;hydrogen sulfate is O=S(=O)([O-])O.OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;hydrogen sulfate?
The InChIKey is PMIUHGKUXIEDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2.H2O4S/c6-3-1-5-2-4-7;1-5(2,3)4/h5-7H,1-4H2;(H2,1,2,3,4).
What are the key properties of bis(2-hydroxyethyl)azanium;hydrogen sulfate?
bis(2-hydroxyethyl)azanium;hydrogen sulfate has a molecular weight of 203.22 g/mol, XLogP of -3.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;hydrogen sulfate is sourced from PubChem (CID 57375716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).