ethyl(hydroxy)azanium;methyl sulfate

C3H11NO5S — CID 18426442

IUPACethyl(hydroxy)azanium;methyl sulfate
SMILESCC[NH2+]O.COS(=O)(=O)[O-]
InChIInChI=1S/C2H7NO.CH4O4S/c1-2-3-4;1-5-6(2,3)4/h3-4H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyXVYDCVKOSOHIHX-UHFFFAOYSA-N
MW173.19 g/mol
LogP-1.95
Rot. Bonds2

About ethyl(hydroxy)azanium;methyl sulfate

ethyl(hydroxy)azanium;methyl sulfate (PubChem CID 18426442) has the molecular formula C3H11NO5S and a molecular weight of 173.19 g/mol. Its IUPAC name is ethyl(hydroxy)azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl(hydroxy)azanium;methyl sulfate
PubChem CID18426442
Molecular FormulaC3H11NO5S
Molecular Weight173.19 g/mol
Exact Mass173.04
IUPAC Nameethyl(hydroxy)azanium;methyl sulfate
SMILESCC[NH2+]O.COS(=O)(=O)[O-]
InChIInChI=1S/C2H7NO.CH4O4S/c1-2-3-4;1-5-6(2,3)4/h3-4H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyXVYDCVKOSOHIHX-UHFFFAOYSA-N
XLogP-1.95
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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 ethyl(hydroxy)azanium;methyl sulfate?
The IUPAC name of ethyl(hydroxy)azanium;methyl sulfate (CID 18426442) is ethyl(hydroxy)azanium;methyl sulfate.
What is the SMILES notation for ethyl(hydroxy)azanium;methyl sulfate?
The canonical SMILES for ethyl(hydroxy)azanium;methyl sulfate is CC[NH2+]O.COS(=O)(=O)[O-].
What is the InChIKey of ethyl(hydroxy)azanium;methyl sulfate?
The InChIKey is XVYDCVKOSOHIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO.CH4O4S/c1-2-3-4;1-5-6(2,3)4/h3-4H,2H2,1H3;1H3,(H,2,3,4).
What are the key properties of ethyl(hydroxy)azanium;methyl sulfate?
ethyl(hydroxy)azanium;methyl sulfate has a molecular weight of 173.19 g/mol, XLogP of -1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(hydroxy)azanium;methyl sulfate is sourced from PubChem (CID 18426442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).