1-heptyl-4-(pyridin-4-yl)pyridin-1-ium bromide

• ChemBase ID: 140241
• Molecular Formular: C17H23BrN2
• Molecular Mass: 335.28192
• Monoisotopic Mass: 334.10446075
• SMILES: CCCCCCC[n+]1ccc(cc1)c1ccncc1.[Br-]
• Canonical SMILES: CCCCCCC[n+]1ccc(cc1)c1ccncc1.[Br-]
• InChI: InChI=1S/C17H23N2.BrH/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;/h7-12,14-15H,2-6,13H2,1H3;1H/q+1;/p-1
• InChIKey: GBJHAEPTEZMDHU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-heptyl-4-(pyridin-4-yl)pyridin-1-ium bromide
• IUPAC Traditional name: 1-heptyl-4-(pyridin-4-yl)pyridin-1-ium bromide
• Synonyms: 1-Heptyl-4-(4-pyridyl)pyridinium bromide

Database IDs

• CAS Number: 39127-10-1
• MDL Number: MFCD00134461
• PubChem SID: 162234485; 24863522
• PubChem CID: 13158416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.20827739
• LogD (pH = 7.4): -0.10222286
• Log P: -0.100637026
• Molar Refractivity: 80.7124 cm^3
• Polarizability: 32.659393 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128 °C(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: 95%
• Impurities: 2% 1,1′-diheptyl-4,4′-bipyridinium dibromide; 2% acetone
• Empirical Formula (Hill Notation): C17H23BrN2

DETAILS

Sigma Aldrich - 377783

Packaging
5 g in glass bottle