1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

• ChemBase ID: 147753
• Molecular Formular: C24H38Br2N2
• Molecular Mass: 514.37992
• Monoisotopic Mass: 512.14017323
• SMILES: CCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCC.[Br-].[Br-]
• Canonical SMILES: CCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCC.[Br-].[Br-]
• InChI: InChI=1S/C24H38N2.2BrH/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: VRXAJMCFEOESJO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
• IUPAC Traditional name: 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
• Synonyms: 1,1′-Diheptyl-4,4′-bipyridinium dibromide; 二溴化-1,1ˊ-二庚基-4,4ˊ-联吡啶鎓

Database IDs

• CAS Number: 6159-05-3
• EC Number: 228-178-7
• MDL Number: MFCD00011997
• PubChem SID: 162241936; 24850902
• PubChem CID: 80262

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.3864003
• LogD (pH = 7.4): -1.3864003
• Log P: -1.3864003
• Molar Refractivity: 114.5444 cm^3
• Polarizability: 45.754128 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 285 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Empirical Formula (Hill Notation): C24H38Br2N2

DETAILS

Sigma Aldrich - 180858

Packaging
2 g in glass bottle