tridodecyl(methyl)azanium nitrate

• ChemBase ID: 158350
• Molecular Formular: C37H78N2O3
• Molecular Mass: 599.02682
• Monoisotopic Mass: 598.60124437
• SMILES: CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)C
• InChI: InChI=1S/C37H78N.NO3/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;2-1(3)4/h5-37H2,1-4H3;/q+1;-1
• InChIKey: AMIVMTKBZPOVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridodecyl(methyl)azanium nitrate
• IUPAC Traditional name: tridodecyl(methyl)azanium nitrate
• Synonyms: Methyltridodecylammonium nitrate; Tridodecylmethylammonium nitrate; 甲基三(十二烷基)硝酸铵; 三(十二烷基)甲基硝酸铵

Database IDs

• CAS Number: 13533-59-0
• MDL Number: MFCD00145447
• PubChem SID: 24889511; 162252486
• PubChem CID: 16218754

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (T)
• Grade: Selectophore™
• Linear Formula: [CH3(CH2)11]3N(NO3)CH3

DETAILS

Sigma Aldrich - 91664

General description
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Other Notes
Highly lipophilic electroactive component (nitrate ion-exchange) for solvent polymeric electrodes1; used in ion-selective field effect transistors2; Determination of nitrate in water, soil extracts and in agriculture by ion-selective electrode3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH