3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate

C8H21NO6S — CID 170847075

IUPAC3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate
SMILESC[N+](CCO)(CCO)CCCS(=O)(=O)[O-].O
InChIInChI=1S/C8H19NO5S.H2O/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;/h10-11H,2-8H2,1H3;1H2
InChIKeyYXCGZZODWKDHOI-UHFFFAOYSA-N
MW259.32 g/mol
LogP-2.47
Rot. Bonds8

About 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate

3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate (PubChem CID 170847075) has the molecular formula C8H21NO6S and a molecular weight of 259.32 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate
PubChem CID170847075
Molecular FormulaC8H21NO6S
Molecular Weight259.32 g/mol
Exact Mass259.11
IUPAC Name3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate
SMILESC[N+](CCO)(CCO)CCCS(=O)(=O)[O-].O
InChIInChI=1S/C8H19NO5S.H2O/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;/h10-11H,2-8H2,1H3;1H2
InChIKeyYXCGZZODWKDHOI-UHFFFAOYSA-N
XLogP-2.47
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
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'}

Analyze 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate 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-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate?
The IUPAC name of 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate (CID 170847075) is 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate?
The canonical SMILES for 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate is C[N+](CCO)(CCO)CCCS(=O)(=O)[O-].O.
What is the InChIKey of 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate?
The InChIKey is YXCGZZODWKDHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO5S.H2O/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;/h10-11H,2-8H2,1H3;1H2.
What are the key properties of 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate?
3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate has a molecular weight of 259.32 g/mol, XLogP of -2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate is sourced from PubChem (CID 170847075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).