(3-hydroxyicosyl)trimethylazanium iodide

• ChemBase ID: 79974
• Molecular Formular: C23H50INO
• Molecular Mass: 483.55367
• Monoisotopic Mass: 483.29371323
• SMILES: [N+](CCC(O)CCCCCCCCCCCCCCCCC)(C)(C)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(CC[N+](C)(C)C)O.[I-]
• InChI: InChI=1S/C23H50NO.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)21-22-24(2,3)4;/h23,25H,5-22H2,1-4H3;1H/q+1;/p-1
• InChIKey: AMSHDXTYKAWKGG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxyicosyl)trimethylazanium iodide
• IUPAC Traditional name: (3-hydroxyicosyl)trimethylazanium iodide
• Synonyms: (3-hydroxyicosyl)(trimethyl)ammonium iodide

Database IDs

• MDL Number: MFCD00218867
• PubChem SID: 162044737
• PubChem CID: 2775681

CALCULATED PROPERTIES

• Acid pKa: 15.069813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.005318
• LogD (pH = 7.4): 3.0053182
• Log P: 3.005318
• Molar Refractivity: 125.0172 cm^3
• Polarizability: 45.232704 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true