1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate

C7H19NO6S — CID 90241959

IUPAC1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate
SMILESCC(O)C(O)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C6H16NO2.CH4O4S/c1-5(8)6(9)7(2,3)4;1-5-6(2,3)4/h5-6,8-9H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMEIUOBFOVXBENF-UHFFFAOYSA-M
MW245.30 g/mol
LogP-1.52
Rot. Bonds3

About 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate

1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate (PubChem CID 90241959) has the molecular formula C7H19NO6S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate
PubChem CID90241959
Molecular FormulaC7H19NO6S
Molecular Weight245.30 g/mol
Exact Mass245.09
IUPAC Name1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate
SMILESCC(O)C(O)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C6H16NO2.CH4O4S/c1-5(8)6(9)7(2,3)4;1-5-6(2,3)4/h5-6,8-9H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMEIUOBFOVXBENF-UHFFFAOYSA-M
XLogP-1.52
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate?
The IUPAC name of 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate (CID 90241959) is 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate.
What is the SMILES notation for 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate?
The canonical SMILES for 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate is CC(O)C(O)[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate?
The InChIKey is MEIUOBFOVXBENF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.CH4O4S/c1-5(8)6(9)7(2,3)4;1-5-6(2,3)4/h5-6,8-9H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate?
1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate has a molecular weight of 245.30 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropyl(trimethyl)azanium;methyl sulfate is sourced from PubChem (CID 90241959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).