tridodecyl(methyl)azanium iodide

• ChemBase ID: 151430
• Molecular Formular: C37H78IN
• Molecular Mass: 663.92639
• Monoisotopic Mass: 663.5178995
• SMILES: CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)C.[I-]
• InChI: InChI=1S/C37H78N.HI/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;/h5-37H2,1-4H3;1H/q+1;/p-1
• InChIKey: JRLISGAUAJZAGL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tridodecyl(methyl)azanium iodide
• IUPAC Traditional name: tridodecyl(methyl)azanium iodide
• Synonyms: Methyltridodecylammonium iodide; Tridodecylmethylammonium iodide; 甲基三(十二烷基)碘化铵; 三(十二烷基)甲基碘化铵

Database IDs

• CAS Number: 29710-98-3
• MDL Number: MFCD00075595
• Beilstein Number: 4260774
• PubChem SID: 162245583; 24863302
• PubChem CID: 16212397

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.669178
• LogD (pH = 7.4): 10.669178
• Log P: 10.669178
• Molar Refractivity: 187.9465 cm^3
• Polarizability: 70.52176 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-107 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: [CH3(CH2)11]3N(I)CH3

DETAILS

Sigma Aldrich - 374350

Packaging
25 g in glass bottle