(2-hydroxy-11-methoxy-11-oxoundecyl)trimethylazanium iodide

• ChemBase ID: 182431
• Molecular Formular: C15H32INO3
• Molecular Mass: 401.32395
• Monoisotopic Mass: 401.14269189
• SMILES: [N+](CC(O)CCCCCCCCC(=O)OC)(C)(C)C.[I-]
• Canonical SMILES: COC(=O)CCCCCCCCC(C[N+](C)(C)C)O.[I-]
• InChI: InChI=1S/C15H32NO3.HI/c1-16(2,3)13-14(17)11-9-7-5-6-8-10-12-15(18)19-4;/h14,17H,5-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: CKQSXUTVHGRWHG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-11-methoxy-11-oxoundecyl)trimethylazanium iodide
• IUPAC Traditional name: (2-hydroxy-11-methoxy-11-oxoundecyl)trimethylazanium iodide

Database IDs

• PubChem SID: 164238341
• PubChem CID: 44657446

CALCULATED PROPERTIES

• Acid pKa: 13.493564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7855387
• LogD (pH = 7.4): -1.7855321
• Log P: -1.7855388
• Molar Refractivity: 89.7783 cm^3
• Polarizability: 31.204296 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds