1-(2-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxy}ethyl)pyridin-1-ium chloride

• ChemBase ID: 120470
• Molecular Formular: C25H38ClNO2
• Molecular Mass: 420.02772
• Monoisotopic Mass: 419.25910714
• SMILES: c1(cc(C(CC)(C)C)ccc1OCCOCC[n+]1ccccc1)C(CC)(C)C.[Cl-]
• Canonical SMILES: CCC(c1cc(ccc1OCCOCC[n+]1ccccc1)C(CC)(C)C)(C)C.[Cl-]
• InChI: InChI=1S/C25H38NO2.ClH/c1-7-24(3,4)21-12-13-23(22(20-21)25(5,6)8-2)28-19-18-27-17-16-26-14-10-9-11-15-26;/h9-15,20H,7-8,16-19H2,1-6H3;1H/q+1;/p-1
• InChIKey: ZRZXUTPKMLRTTP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxy}ethyl)pyridin-1-ium chloride
• IUPAC Traditional name: 1-(2-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxy}ethyl)pyridin-1-ium chloride
• Synonyms: 1-(2-(2-(2,4-di-tert-pentylphenoxy)ethoxy)ethyl)pyridin-1-ium chloride

Database IDs

• PubChem SID: 162214823
• PubChem CID: 16235791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.388529
• LogD (pH = 7.4): 2.388529
• Log P: 2.388529
• Molar Refractivity: 118.186 cm^3
• Polarizability: 46.22187 Å^3
• Polar Surface Area: 22.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-