bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate

C7H19NO6S — CID 22456473

IUPACbis(2-hydroxyethyl)-dimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(CCO)CCO
InChIInChI=1S/C6H16NO2.CH4O4S/c1-7(2,3-5-8)4-6-9;1-5-6(2,3)4/h8-9H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQPLJIZWPKJLVFF-UHFFFAOYSA-M
MW245.30 g/mol
LogP-1.86
Rot. Bonds5

About bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate

bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate (PubChem CID 22456473) has the molecular formula C7H19NO6S and a molecular weight of 245.30 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-dimethylazanium;methyl sulfate
PubChem CID22456473
Molecular FormulaC7H19NO6S
Molecular Weight245.30 g/mol
Exact Mass245.09
IUPAC Namebis(2-hydroxyethyl)-dimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(CCO)CCO
InChIInChI=1S/C6H16NO2.CH4O4S/c1-7(2,3-5-8)4-6-9;1-5-6(2,3)4/h8-9H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQPLJIZWPKJLVFF-UHFFFAOYSA-M
XLogP-1.86
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate?
The IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate (CID 22456473) is bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate.
What is the SMILES notation for bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate?
The canonical SMILES for bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate is COS(=O)(=O)[O-].C[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate?
The InChIKey is QPLJIZWPKJLVFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.CH4O4S/c1-7(2,3-5-8)4-6-9;1-5-6(2,3)4/h8-9H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate?
bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate has a molecular weight of 245.30 g/mol, XLogP of -1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-dimethylazanium;methyl sulfate is sourced from PubChem (CID 22456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).