tetraheptylazanium iodide

• ChemBase ID: 152268
• Molecular Formular: C28H60IN
• Molecular Mass: 537.68717
• Monoisotopic Mass: 537.37704893
• SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[I-]
• Canonical SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[I-]
• InChI: InChI=1S/C28H60N.HI/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
• InChIKey: KCSOHLKZTZMKQA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraheptylazanium iodide
• IUPAC Traditional name: tetraheptylazanium iodide
• Synonyms: Tetra-n-heptylammonium iodide; Tetraheptylammonium iodide; 四正庚基碘化铵; 四庚基碘化铵

Database IDs

• CAS Number: 3535-83-9
• EC Number: 222-570-1
• MDL Number: MFCD00041984
• Beilstein Number: 4167115
• PubChem SID: 162246413; 24888871
• PubChem CID: 77071

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6582527
• LogD (pH = 7.4): 6.6582527
• Log P: 6.6582527
• Molar Refractivity: 146.6081 cm^3
• Polarizability: 53.898518 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 99%
• Linear Formula: [CH3(CH2)6]4N(I)

DETAILS

Sigma Aldrich - 87288

Packaging
25 g in glass bottle