4-(1-methylpyridin-1-ium-4-yl)-1-tetradecylpyridin-1-ium dichloride

• ChemBase ID: 152042
• Molecular Formular: C25H40Cl2N2
• Molecular Mass: 439.5045
• Monoisotopic Mass: 438.25685465
• SMILES: CCCCCCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)C.[Cl-].[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)C.[Cl-].[Cl-]
• InChI: InChI=1S/C25H40N2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-27-22-17-25(18-23-27)24-15-20-26(2)21-16-24;;/h15-18,20-23H,3-14,19H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: QWMLZPBYZVAWPG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methylpyridin-1-ium-4-yl)-1-tetradecylpyridin-1-ium dichloride
• IUPAC Traditional name: 4-(1-methylpyridin-1-ium-4-yl)-1-tetradecylpyridin-1-ium dichloride
• Synonyms: 1-Methyl-1′-tetradecyl-4,4′-bipyridinium dichloride; 1-甲基-1′-十四烷基-4,4′-二吡啶二氯化物

Database IDs

• CAS Number: 73605-96-6
• MDL Number: MFCD00043196
• Beilstein Number: 5325667
• PubChem SID: 162246188; 24885902
• PubChem CID: 16218406

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.9320247
• LogD (pH = 7.4): -0.9320247
• Log P: -0.9320247
• Molar Refractivity: 119.0748 cm^3
• Polarizability: 47.601784 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-300 °C (dec.)

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: ≥97.0%
• Description: cationic
• Empirical Formula (Hill Notation): C25H40Cl2N2

DETAILS

Sigma Aldrich - 69245

Other Notes
Amphiphilic viologen used in photochemical redox reactions1,2,3
Packaging
1 g in glass bottle