3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate

C11H23NO6S — CID 59280962

IUPAC3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCC(C)C(=O)OCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C11H23NO6S/c1-9(2)11(14)18-6-5-12(3,4)7-10(13)8-19(15,16)17/h9-10,13H,5-8H2,1-4H3
InChIKeyZDWNOINMWDTUMN-UHFFFAOYSA-N
MW297.37 g/mol
LogP-0.83
Rot. Bonds8

About 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 59280962) has the molecular formula C11H23NO6S and a molecular weight of 297.37 g/mol. Its IUPAC name is 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID59280962
Molecular FormulaC11H23NO6S
Molecular Weight297.37 g/mol
Exact Mass297.12
IUPAC Name3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCC(C)C(=O)OCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C11H23NO6S/c1-9(2)11(14)18-6-5-12(3,4)7-10(13)8-19(15,16)17/h9-10,13H,5-8H2,1-4H3
InChIKeyZDWNOINMWDTUMN-UHFFFAOYSA-N
XLogP-0.83
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate 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 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate (CID 59280962) is 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate is CC(C)C(=O)OCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is ZDWNOINMWDTUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO6S/c1-9(2)11(14)18-6-5-12(3,4)7-10(13)8-19(15,16)17/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 297.37 g/mol, XLogP of -0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 59280962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).