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

• ChemBase ID: 148653
• Molecular Formular: C14H18Cl2N2O8
• Molecular Mass: 413.20732
• Monoisotopic Mass: 412.04402091
• SMILES: CC[n+]1ccc(cc1)c1cc[n+](cc1)CC.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.CC[n+]1ccc(cc1)c1cc[n+](cc1)CC
• InChI: InChI=1S/C14H18N2.2ClHO4/c1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14;2*2-1(3,4)5/h5-12H,3-4H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
• InChIKey: HTNDMKDAPWJPEX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36305-51-8
• MDL Number: MFCD00134591
• PubChem SID: 24863650; 162242828
• PubChem CID: 16212420

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: 270 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-27-36-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H18Cl2N2O8

DETAILS

Sigma Aldrich - 384100

包装
1, 5 g in glass bottle