hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide

• ChemBase ID: 129880
• Molecular Formular: C32H55BrN4O
• Molecular Mass: 591.7093
• Monoisotopic Mass: 590.3559244
• SMILES: [Br-].O(c1ccc(cc1)CN(c1ncccn1)CC[N+](CCCCCCCCCCCCCCCC)(C)C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C.[Br-]
• InChI: InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1
• InChIKey: WBWDWFZTSDZAIG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide
• IUPAC Traditional name: hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide
• Synonyms: Thonzonium bromide; Hexadecyl(2-[(p-methoxybenzyl)-2-pyrimidinylamino]ethyl)dimethylammonium bromide; Thonzonium bromide

Database IDs

• CAS Number: 553-08-2
• EC Number: 209-032-1
• MDL Number: MFCD00133855
• PubChem SID: 162224166; 24900475
• PubChem CID: 11102
• CHEMBL: 1200883
• Chemspider ID: 10631
• Wikipedia Title: Thonzonium_bromide

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9166718
• LogD (pH = 7.4): 4.9183764
• Log P: 4.918398
• Molar Refractivity: 171.191 cm^3
• Polarizability: 61.973747 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: bromide
• Description: cationic