4,5,6,7-tetrachloro-2-methyl-2-[2-(trimethylazaniumyl)ethyl]-2,3-dihydro-1H-isoindol-2-ium diiodide

• ChemBase ID: 154976
• Molecular Formular: C14H20Cl4I2N2
• Molecular Mass: 611.94294
• Monoisotopic Mass: 609.84700537
• SMILES: C[N+]1(Cc2c(c(c(c(c2Cl)Cl)Cl)Cl)C1)CC[N+](C)(C)C.[I-].[I-]
• Canonical SMILES: Clc1c2C[N+](Cc2c(c(c1Cl)Cl)Cl)(C)CC[N+](C)(C)C.[I-].[I-]
• InChI: InChI=1S/C14H20Cl4N2.2HI/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15;;/h5-8H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: FPNVAOZHQUJJJQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrachloro-2-methyl-2-[2-(trimethylazaniumyl)ethyl]-2,3-dihydro-1H-isoindol-2-ium diiodide
• IUPAC Traditional name: chlorisondamine diiodide
• Synonyms: 4,5,6,7-Tetrachloro-2,3-dihydro-2-methyl-2-[2-(trimethylammonio)ethyl]-2H-isoindolium diiodide; Chlorisondamine diiodide

Database IDs

• CAS Number: 96750-66-2
• MDL Number: MFCD01074794
• PubChem SID: 24724443; 162249114
• PubChem CID: 16078959

CALCULATED PROPERTIES

• Acid pKa: 13.703266
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.22398
• LogD (pH = 7.4): -4.2239795
• Log P: -4.22398
• Molar Refractivity: 112.2208 cm^3
• Polarizability: 34.897785 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: ≥2 mg/mL
• Apperance: white white solid

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-50
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H20Cl4I2N2

DETAILS

Sigma Aldrich - C5366

Biochem/physiol Actions
Irreversible, long-lasting nicotinic acetylcholine receptor antagonist.