1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

• ChemBase ID: 148868
• Molecular Formular: C14H18Br2N2
• Molecular Mass: 374.11412
• Monoisotopic Mass: 371.98367259
• SMILES: CC[n+]1ccc(cc1)c1cc[n+](cc1)CC.[Br-].[Br-]
• Canonical SMILES: CC[n+]1ccc(cc1)c1cc[n+](cc1)CC.[Br-].[Br-]
• InChI: InChI=1S/C14H18N2.2BrH/c1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14;;/h5-12H,3-4H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: LCEBDKLPALDQPV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
• IUPAC Traditional name: 1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
• Synonyms: 1,1′-Diethyl-4,4′-bipyridinium dibromide; Ethyl viologen dibromide

Database IDs

• CAS Number: 53721-12-3
• MDL Number: MFCD00134590
• PubChem SID: 24863648; 162243040
• PubChem CID: 11474262

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.9879947
• LogD (pH = 7.4): -5.9879947
• Log P: -5.9879947
• Molar Refractivity: 68.6884 cm^3
• Polarizability: 27.284943 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 °C (dec.)(lit.)

Safety Information

• 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: 99%
• Empirical Formula (Hill Notation): C14H18Br2N2

DETAILS

Sigma Aldrich - 384097

Packaging
1, 5 g in glass bottle