2-hydroxypropyl(trimethyl)azanium;methyl sulfate

C7H19NO5S — CID 3022825

IUPAC2-hydroxypropyl(trimethyl)azanium;methyl sulfate
SMILESCC(O)C[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C6H16NO.CH4O4S/c1-6(8)5-7(2,3)4;1-5-6(2,3)4/h6,8H,5H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVNWPKWADYDZYQR-UHFFFAOYSA-M
MW229.30 g/mol
LogP-0.83
Rot. Bonds3

About 2-hydroxypropyl(trimethyl)azanium;methyl sulfate

2-hydroxypropyl(trimethyl)azanium;methyl sulfate (PubChem CID 3022825) has the molecular formula C7H19NO5S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-hydroxypropyl(trimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxypropyl(trimethyl)azanium;methyl sulfate
PubChem CID3022825
Molecular FormulaC7H19NO5S
Molecular Weight229.30 g/mol
Exact Mass229.10
IUPAC Name2-hydroxypropyl(trimethyl)azanium;methyl sulfate
SMILESCC(O)C[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C6H16NO.CH4O4S/c1-6(8)5-7(2,3)4;1-5-6(2,3)4/h6,8H,5H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVNWPKWADYDZYQR-UHFFFAOYSA-M
XLogP-0.83
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-hydroxypropyl(trimethyl)azanium;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl(trimethyl)azanium;methyl sulfate?
The IUPAC name of 2-hydroxypropyl(trimethyl)azanium;methyl sulfate (CID 3022825) is 2-hydroxypropyl(trimethyl)azanium;methyl sulfate.
What is the SMILES notation for 2-hydroxypropyl(trimethyl)azanium;methyl sulfate?
The canonical SMILES for 2-hydroxypropyl(trimethyl)azanium;methyl sulfate is CC(O)C[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxypropyl(trimethyl)azanium;methyl sulfate?
The InChIKey is VNWPKWADYDZYQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO.CH4O4S/c1-6(8)5-7(2,3)4;1-5-6(2,3)4/h6,8H,5H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxypropyl(trimethyl)azanium;methyl sulfate?
2-hydroxypropyl(trimethyl)azanium;methyl sulfate has a molecular weight of 229.30 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl(trimethyl)azanium;methyl sulfate is sourced from PubChem (CID 3022825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).