[4-(4-chlorophenyl)butyl]diethylheptylazanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 103975
• Molecular Formular: C28H44ClNO3S
• Molecular Mass: 510.17186
• Monoisotopic Mass: 509.27304295
• SMILES: CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC
• InChI: InChI=1S/C21H37ClN.C7H8O3S/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-6-2-4-7(5-3-6)11(8,9)10/h14-17H,4-13,18-19H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: MOQZYUUHIWPDQC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)butyl]diethylheptylazanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: clofilium tosylate
• Synonyms: Clofilium tosylate; 4-Chloro-N,N-diethyl-N-heptylbenzenebutanaminium tosylate; CLOFILIUM TOSYLATE

Database IDs

• CAS Number: 92953-10-1
• MDL Number: MFCD00069233
• PubChem SID: 162090765; 24892319
• PubChem CID: 175533

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.90537
• LogD (pH = 7.4): 2.90537
• Log P: 2.90537
• Molar Refractivity: 116.4499 cm^3
• Polarizability: 41.23656 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid
• Melting Point: 98-99°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: CY9040870
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:46-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C21H37ClN · C7H7O3S

DETAILS

Sigma Aldrich - C2365

Biochem/physiol Actions
K+ channel blocker; cardiac depressant; anti-arrhythmic