1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

• ChemBase ID: 158715
• Molecular Formular: C46H82Br2N2
• Molecular Mass: 822.96468
• Monoisotopic Mass: 820.48447463
• SMILES: CCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCCCCCCCCCCCCC.[Br-].[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCCCCCCCCCCCCC.[Br-].[Br-]
• InChI: InChI=1S/C46H82N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-35-45(36-42-47)46-37-43-48(44-38-46)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,3-34,39-40H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: YDYWCRSQIYYNGG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
• IUPAC Traditional name: 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
• Synonyms: Octadecyl viologen dibromide; 1,1′-Dioctadecyl-4,4′-bipyridinium dibromide

Database IDs

• CAS Number: 90179-58-1
• MDL Number: MFCD00192099
• Beilstein Number: 6468042
• PubChem SID: 24864384; 162252851
• PubChem CID: 11354839

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.394111
• LogD (pH = 7.4): 8.394111
• Log P: 8.394111
• Molar Refractivity: 215.7664 cm^3
• Polarizability: 86.3884 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 210-220 °C (dec.)(lit.)

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C46H82Br2N2

DETAILS

Sigma Aldrich - 391506

Packaging
5 g in glass bottle