benzyldimethyloctadecylazanium hydrate chloride

• ChemBase ID: 150524
• Molecular Formular: C27H52ClNO
• Molecular Mass: 442.16088
• Monoisotopic Mass: 441.37374297
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.O.[Cl-]
• InChI: InChI=1S/C27H50N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H;1H2/q+1;;/p-1
• InChIKey: MEAWKEQKQGFJHS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyloctadecylazanium hydrate chloride
• IUPAC Traditional name: benzyldimethyloctadecylazanium hydrate chloride
• Synonyms: Benzyldimethylstearylammonium chloride monohydrate; 苄基二甲基十八烷基氯化铵 一水合物

Database IDs

• CAS Number: 206752-43-4
• EC Number: 204-527-9
• MDL Number: MFCD00149986
• PubChem SID: 24853720; 162244685
• PubChem CID: 12767855

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.300166
• LogD (pH = 7.4): 5.300166
• Log P: 5.300166
• Molar Refractivity: 138.8019 cm^3
• Polarizability: 50.60304 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: 90%
• Linear Formula: C6H5CH2N[(CH2)17CH3](CH3)2Cl·H2O

DETAILS

Sigma Aldrich - 229016

Other Notes
Remainder cetyl compound
Packaging
100 g in glass bottle