1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium dichloride

• ChemBase ID: 110283
• Molecular Formular: C24H22Cl2N2
• Molecular Mass: 409.35088
• Monoisotopic Mass: 408.11600407
• SMILES: [Cl-].[Cl-].C(c1ccccc1)[n+]1ccc(cc1)c1cc[n+](Cc2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C24H22N2.2ClH/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
• InChIKey: NLOIIDFMYPFJKP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium dichloride
• IUPAC Traditional name: benzyl viologen dichloride
• Synonyms: 1,1′-Dibenzyl-4,4′-bipyridinium dichloride; Benzyl viologen dichloride; 1,1′-Dibenzyl-4,4′-bipyridinium dichloride; BENZYL VIOLOGEN; Benzyl viologen dichloride; 1,1'-二苄基-4,4'-联吡啶二氯化物; 1,1'-二苄基-4,4'-二吡啶二氯化物; 1,1′-二苄基-4,4′-联吡啶二氯化物; 1,1′-二苄基-4,4′-二吡啶二氯化物

Database IDs

• CAS Number: 1102-19-8
• EC Number: 214-158-5
• MDL Number: MFCD00011991
• Beilstein Number: 3811585
• PubChem SID: 24856443; 162095769
• PubChem CID: 14195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.252664
• LogD (pH = 7.4): -3.252664
• Log P: -3.252664
• Molar Refractivity: 108.4164 cm^3
• Polarizability: 42.85629 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.); 262 °C (dec.)

Safety Information

• RTECS: DW1930000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (AT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C24H22Cl2N2

DETAILS

MP Biomedicals - 05214418

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 271845

Packaging
1, 5 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 33692

Other Notes
Review of electrochemistry1; Redox indicator used e.g. in biological systems; normal potential at 30°: -0.359 volt