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

• ChemBase ID: 126514
• Molecular Formular: C14H20Cl6N2
• Molecular Mass: 429.04
• Monoisotopic Mass: 425.97576473
• SMILES: [Cl-].[Cl-].Clc1c2c(c(Cl)c(Cl)c1Cl)C[N+](C2)(C)CC[N+](C)(C)C
• Canonical SMILES: Clc1c2C[N+](Cc2c(c(c1Cl)Cl)Cl)(C)CC[N+](C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C14H20Cl4N2.2ClH/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: DXXUGBPKQDTBQW-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 dichloride
• IUPAC Traditional name: chlorisondamine dichloride
• Synonyms: Chlorisondamine

Database IDs

• CAS Number: 7701-62-4
• PubChem SID: 162220847
• PubChem CID: 6243; 6244
• Chemspider ID: 6008
• Unique Ingredient Identifier: JD3M24F66I
• Wikipedia Title: Chlorisondamine

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: true