dimethyldioctadecylazanium chloride

• ChemBase ID: 127091
• Molecular Formular: C38H80ClN
• Molecular Mass: 586.5015
• Monoisotopic Mass: 585.59792925
• SMILES: [Cl-].C(CCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)C)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C.[Cl-]
• InChI: InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1
• InChIKey: REZZEXDLIUJMMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyldioctadecylazanium chloride
• IUPAC Traditional name: dimethyldioctadecylazanium chloride
• Synonyms: Distearyldimonium chloride; Distearyl dimethyl ammonium chloride; Aliquot 207; Dimethyldioctadecylammonium chloride; Dimethyldioctadecylammonium chloride; Dimethyldistearylammonium chloride; Dimethyldi-n-octadecylammonium chloride; N,N-Dimethyl-N-octadecyloctadecan-1-aminium chloride; 双十八烷基二甲基氯化铵; 二甲基二(N-十八烷基)氯化铵

Database IDs

• CAS Number: 107-64-2
• EC Number: 203-508-2
• MDL Number: MFCD00055540
• Beilstein Number: 3580288
• PubChem SID: 162221414; 24865035
• PubChem CID: 7879
• Chemspider ID: 7591
• Unique Ingredient Identifier: OM9573ZX3X
• Wikipedia Title: Dimethyldioctadecylammonium_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.123553
• LogD (pH = 7.4): 11.123553
• Log P: 11.123553
• Molar Refractivity: 192.4769 cm^3
• Polarizability: 72.36879 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: < 25 °C

Safety Information

• RTECS: BQ1923000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 41-50/53
• Safety Statements: 24-26-39-46-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400-H410; H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501; P280-P273-P305+P351+P338-P310-P391-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥97.0% (AT); 95+%; 96%
• Linear Formula: [CH3(CH2)17]2N(Cl)(CH3)2

DETAILS

Sigma Aldrich - 40167

Packaging
10 g in glass bottle