3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate

C9H19NO5S — CID 58841215

IUPAC3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO5S/c1-9(11)15-7-6-10(2,3)5-4-8-16(12,13)14/h4-8H2,1-3H3
InChIKeyXSKHUEXXDBUXLM-UHFFFAOYSA-N
MW253.32 g/mol
LogP-0.44
Rot. Bonds7

About 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate

3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate (PubChem CID 58841215) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate
PubChem CID58841215
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO5S/c1-9(11)15-7-6-10(2,3)5-4-8-16(12,13)14/h4-8H2,1-3H3
InChIKeyXSKHUEXXDBUXLM-UHFFFAOYSA-N
XLogP-0.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate (CID 58841215) is 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate is CC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is XSKHUEXXDBUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-9(11)15-7-6-10(2,3)5-4-8-16(12,13)14/h4-8H2,1-3H3.
What are the key properties of 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 253.32 g/mol, XLogP of -0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyloxyethyl(dimethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 58841215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).