dimethyl(2-phenoxyethyl)(thiophen-2-ylmethyl)azanium 4-chlorobenzene-1-sulfonate

• ChemBase ID: 178496
• Molecular Formular: C21H24ClNO4S2
• Molecular Mass: 454.00256
• Monoisotopic Mass: 453.08352793
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])Cl.c1ccsc1C[N+](CCOc1ccccc1)(C)C
• Canonical SMILES: C[N+](Cc1cccs1)(CCOc1ccccc1)C.Clc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C15H20NOS.C6H5ClO3S/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;7-5-1-3-6(4-2-5)11(8,9)10/h3-9,12H,10-11,13H2,1-2H3;1-4H,(H,8,9,10)/q+1;/p-1
• InChIKey: QMAHSUSUOMSSBK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-phenoxyethyl)(thiophen-2-ylmethyl)azanium 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: dimethyl(2-phenoxyethyl)(thiophen-2-ylmethyl)azanium 4-chlorobenzenesulfonate
• Synonyms: Dimethyl(2-phenoxyethyl)-2-thenylammonium-p-chlorobenzenesulfonate; Thenium Closylate

Database IDs

• CAS Number: 4304-40-9
• PubChem SID: 164234406
• PubChem CID: 498092

CALCULATED PROPERTIES

• Acid pKa: 17.672607
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.69076306
• LogD (pH = 7.4): -0.69076306
• Log P: -0.69076306
• Molar Refractivity: 87.9564 cm^3
• Polarizability: 29.921246 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.6%w/v; Water at 20°C
• Apperance: White Solid
• Melting Point: 159-160°C

DETAILS

Toronto Research Chemicals - T343500

Active against parasitic nematodes, especially those of the stomach and intestines.