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

• ChemBase ID: 138032
• Molecular Formular: C46H82Cl2N2O8
• Molecular Mass: 862.05788
• Monoisotopic Mass: 860.54482295
• SMILES: CCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCCCCCCCCCCCCC.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H82N2.2ClHO4/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;2*2-1(3,4)5/h35-38,41-44H,3-34,39-40H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
• InChIKey: MDOXEKFXLCHCDC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126192-46-9
• MDL Number: MFCD00192100
• PubChem SID: 162232291; 24864385
• PubChem CID: 14437686

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: 231 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36/37/39
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1479 5.1/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C46H82Cl2N2O8