bis(2-hydroxypropyl)azanium;methyl sulfate

C7H19NO6S — CID 141218286

IUPACbis(2-hydroxypropyl)azanium;methyl sulfate
SMILESCC(O)C[NH2+]CC(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO2.CH4O4S/c1-5(8)3-7-4-6(2)9;1-5-6(2,3)4/h5-9H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyADENGCNNLGUCJC-UHFFFAOYSA-N
MW245.30 g/mol
LogP-2.60
Rot. Bonds5

About bis(2-hydroxypropyl)azanium;methyl sulfate

bis(2-hydroxypropyl)azanium;methyl sulfate (PubChem CID 141218286) has the molecular formula C7H19NO6S and a molecular weight of 245.30 g/mol. Its IUPAC name is bis(2-hydroxypropyl)azanium;methyl sulfate.

Molecular Properties

Compound Namebis(2-hydroxypropyl)azanium;methyl sulfate
PubChem CID141218286
Molecular FormulaC7H19NO6S
Molecular Weight245.30 g/mol
Exact Mass245.09
IUPAC Namebis(2-hydroxypropyl)azanium;methyl sulfate
SMILESCC(O)C[NH2+]CC(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO2.CH4O4S/c1-5(8)3-7-4-6(2)9;1-5-6(2,3)4/h5-9H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyADENGCNNLGUCJC-UHFFFAOYSA-N
XLogP-2.60
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

gold(1+);methyl sulfate
CID 11965801
1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate
CID 90241959
2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate
CID 3020911
ethyl(propyl)azanium;methyl sulfate
CID 139650778
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555
bis(tetramethylphosphanium);sulfate
CID 87132356
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate
CID 23070334
ethyl sulfate;tetramethylphosphanium
CID 161050866
2-azaniumylethyl(2-hydroxypropyl)azanium
CID 153316929
1-(methylamino)propan-2-ol;methyl hydrogen sulfate
CID 175742512
sodium 10-hydroxyundecyl sulfate
CID 175188070

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropyl)azanium;methyl sulfate?
The IUPAC name of bis(2-hydroxypropyl)azanium;methyl sulfate (CID 141218286) is bis(2-hydroxypropyl)azanium;methyl sulfate.
What is the SMILES notation for bis(2-hydroxypropyl)azanium;methyl sulfate?
The canonical SMILES for bis(2-hydroxypropyl)azanium;methyl sulfate is CC(O)C[NH2+]CC(C)O.COS(=O)(=O)[O-].
What is the InChIKey of bis(2-hydroxypropyl)azanium;methyl sulfate?
The InChIKey is ADENGCNNLGUCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2.CH4O4S/c1-5(8)3-7-4-6(2)9;1-5-6(2,3)4/h5-9H,3-4H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of bis(2-hydroxypropyl)azanium;methyl sulfate?
bis(2-hydroxypropyl)azanium;methyl sulfate has a molecular weight of 245.30 g/mol, XLogP of -2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropyl)azanium;methyl sulfate is sourced from PubChem (CID 141218286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).