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

C10H21NO5S — CID 139213503

IUPAC3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate
SMILESCCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO5S/c1-4-10(12)16-8-7-11(2,3)6-5-9-17(13,14)15/h4-9H2,1-3H3
InChIKeyHXSRVAHPLSNECX-UHFFFAOYSA-N
MW267.35 g/mol
LogP-0.05
Rot. Bonds8

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

3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate (PubChem CID 139213503) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate
PubChem CID139213503
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate
SMILESCCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO5S/c1-4-10(12)16-8-7-11(2,3)6-5-9-17(13,14)15/h4-9H2,1-3H3
InChIKeyHXSRVAHPLSNECX-UHFFFAOYSA-N
XLogP-0.05
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-0.05
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-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate (CID 139213503) is 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate is CCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is HXSRVAHPLSNECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-4-10(12)16-8-7-11(2,3)6-5-9-17(13,14)15/h4-9H2,1-3H3.
What are the key properties of 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 267.35 g/mol, XLogP of -0.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 139213503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).