2-aminoethanesulfonate;triethylazanium

C8H22N2O3S — CID 141340657

IUPAC2-aminoethanesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.NCCS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.C2H7NO3S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;1-3H2,(H,4,5,6)
InChIKeyOFGSMYBENDTHEF-UHFFFAOYSA-N
MW226.34 g/mol
LogP-1.58
Rot. Bonds5

About 2-aminoethanesulfonate;triethylazanium

2-aminoethanesulfonate;triethylazanium (PubChem CID 141340657) has the molecular formula C8H22N2O3S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-aminoethanesulfonate;triethylazanium.

Molecular Properties

Compound Name2-aminoethanesulfonate;triethylazanium
PubChem CID141340657
Molecular FormulaC8H22N2O3S
Molecular Weight226.34 g/mol
Exact Mass226.14
IUPAC Name2-aminoethanesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.NCCS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.C2H7NO3S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;1-3H2,(H,4,5,6)
InChIKeyOFGSMYBENDTHEF-UHFFFAOYSA-N
XLogP-1.58
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-aminoethanesulfonate;triethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(2-(Methylamino)ethyl) 2-(methylamino)ethanesulfonothioate
CID 434079
Triethylammonium methanesulfonate
CID 21868126
2-aminoethanesulfonic acid;N,N-diethylethanamine
CID 13070088
Taurine tetrabutylammonium salt
CID 18413528
Ethyl(dimethyl)azanium;propane-1-sulfonate
CID 22926486
3-Aminopropyl-dimethyl-(3-sulfopropyl)azanium
CID 89044486
N,N-diethyl-N-methylammonium methane sulfonate
CID 90308675
N-methyl-2-(methylamino)ethanesulfonamide
CID 54452961
Taurine, S-[2-(methylamino)ethyl] ester,dihydrochloride
CID 54612230
N-[3-(dimethylamino)propyl]propane-1-sulfonamide
CID 60641853
Triethylazanium;2-trimethylsilylethanesulfonate
CID 134896062
1,4-Dimethylpiperazinium butyl sulfonate
CID 155817884

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonate;triethylazanium?
The IUPAC name of 2-aminoethanesulfonate;triethylazanium (CID 141340657) is 2-aminoethanesulfonate;triethylazanium.
What is the SMILES notation for 2-aminoethanesulfonate;triethylazanium?
The canonical SMILES for 2-aminoethanesulfonate;triethylazanium is CC[NH+](CC)CC.NCCS(=O)(=O)[O-].
What is the InChIKey of 2-aminoethanesulfonate;triethylazanium?
The InChIKey is OFGSMYBENDTHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H7NO3S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonate;triethylazanium?
2-aminoethanesulfonate;triethylazanium has a molecular weight of 226.34 g/mol, XLogP of -1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonate;triethylazanium is sourced from PubChem (CID 141340657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).