tetrabutylazanium; triiodan-2-uide

• ChemBase ID: 152500
• Molecular Formular: C16H36I3N
• Molecular Mass: 623.17715
• Monoisotopic Mass: 622.99819416
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.I[I-]I
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.I[I-]I
• InChI: InChI=1S/C16H36N.I3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2/h5-16H2,1-4H3;/q+1;-1
• InChIKey: SBSSZSCMFDYICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium; triiodan-2-uide
• IUPAC Traditional name: tetrabutylammonium; triiodan-2-uide
• Synonyms: Tetrabutylammonium triiodide; 四正丁铵三碘盐

Database IDs

• CAS Number: 13311-45-0
• MDL Number: MFCD00059123
• Beilstein Number: 3743192
• PubChem SID: 24888830; 162246645
• PubChem CID: 16218639

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69-71 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (AT)
• Linear Formula: (CH3CH2CH2CH2)4N(I3)

DETAILS

Sigma Aldrich - 86918

包装
5 g in glass bottle