[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl](6-{[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]dimethylazaniumyl}hexyl)dimethylazanium dibromide

• ChemBase ID: 154445
• Molecular Formular: C32H44Br2N4O4
• Molecular Mass: 708.52416
• Monoisotopic Mass: 706.17292991
• SMILES: C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
• Canonical SMILES: O=C1N(CCC[N+](CCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2.[Br-].[Br-]
• InChI: InChI=1S/C32H44N4O4.2BrH/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40;;/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: DZRJZDQAGMZGGA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl](6-{[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]dimethylazaniumyl}hexyl)dimethylazanium dibromide
• IUPAC Traditional name: [3-(1,3-dioxoisoindol-2-yl)propyl](6-{[3-(1,3-dioxoisoindol-2-yl)propyl]dimethylammonio}hexyl)dimethylazanium dibromide
• Synonyms: Hexamethylene-bis-[dimethyl-(3-phthalimidopropyl)ammonium]dibromide; W-84 dibromide

Database IDs

• CAS Number: 21093-51-6
• MDL Number: MFCD00209827
• PubChem SID: 162248584; 24724665
• PubChem CID: 167961

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.0383315
• LogD (pH = 7.4): -5.0383315
• Log P: -5.0383315
• Molar Refractivity: 182.7622 cm^3
• Polarizability: 59.91759 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ~11 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C32H44Br2N4O4

DETAILS

Sigma Aldrich - W0641

Biochem/physiol Actions
Potent allosteric modulator of M2 muscarinic acetylcholine receptors.