1-{[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dibromide

• ChemBase ID: 158624
• Molecular Formular: C18H18Br2N2
• Molecular Mass: 422.15692
• Monoisotopic Mass: 419.98367259
• SMILES: c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccccc1.[Br-].[Br-]
• Canonical SMILES: c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C18H18N2.2BrH/c1-3-11-19(12-4-1)15-17-7-9-18(10-8-17)16-20-13-5-2-6-14-20;;/h1-14H,15-16H2;2*1H/q+2;;/p-2
• InChIKey: MMKBQSJLLGHVIM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dibromide
• IUPAC Traditional name: 1-{[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dibromide
• Synonyms: DPX; p-Xylene-bis(N-pyridinium bromide)

Database IDs

• CAS Number: 14208-10-7
• MDL Number: MFCD00043749
• PubChem SID: 162252760
• PubChem CID: 3036637

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.8998895
• LogD (pH = 7.4): -4.8998895
• Log P: -4.8998895
• Molar Refractivity: 83.2802 cm^3
• Polarizability: 31.777498 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: off-white solid

Safety Information

• RTECS: UU6857800
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (TLC)
• Empirical Formula (Hill Notation): C18H18Br2N2

DETAILS

Sigma Aldrich - D0940

Biochem/physiol Actions
Cationic fluorescence quencher used with ANTS to study membrane permeability and liposome lysis.