1-butyl-1-[5-(1-butylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium difluoride

• ChemBase ID: 157493
• Molecular Formular: C21H44F2N2
• Molecular Mass: 362.5842664
• Monoisotopic Mass: 362.34725586
• SMILES: CCCC[N+]1(CCCC1)CCCCC[N+]1(CCCC1)CCCC.[F-].[F-]
• Canonical SMILES: CCCC[N+]1(CCCCC[N+]2(CCCC)CCCC2)CCCC1.[F-].[F-]
• InChI: InChI=1S/C21H44N2.2FH/c1-3-5-14-22(18-10-11-19-22)16-8-7-9-17-23(15-6-4-2)20-12-13-21-23;;/h3-21H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: GRSUEZVLRWEKID-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-[5-(1-butylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium difluoride
• IUPAC Traditional name: 1-butyl-1-[5-(1-butylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium difluoride
• Synonyms: 1,1′-Dibutyl-1,1′-pentanediyl-bis-pyrrolidinium difluoride solution; 1,5-Pentanediyl-bis(1-butylpyrrolidinium) difluoride solution; 1,1′-二丁基-1,1′-戊二基-双-吡咯烷基二氟化物 溶液; 1,5-戊烷二基-双(1-丁基吡咯烷鎓)二氟化物 溶液

Database IDs

• CAS Number: 1245190-20-8
• MDL Number: MFCD16875518
• PubChem SID: 162251630
• PubChem CID: 71312524

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.6345751
• LogD (pH = 7.4): -3.6345751
• Log P: -3.6345751
• Molar Refractivity: 126.7746 cm^3
• Polarizability: 40.92809 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H318-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: 0.0025 M in methanol: water (1:1)
• Suitability: suitable for LC-MS
• Antion Traces: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C21H44F2N2