1,1-dimethylpiperidin-1-ium octadecyl phosphate

• ChemBase ID: 796193
• Molecular Formular: C25H53NO4P-
• Molecular Mass: 462.666381
• Monoisotopic Mass: 462.37122081
• SMILES: O(P(=O)([O-])[O-])CCCCCCCCCCCCCCCCCC.C1CC[N+](CC1)(C)C
• Canonical SMILES: C[N+]1(C)CCCCC1.CCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-]
• InChI: InChI=1S/C18H39O4P.C7H16N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-8(2)6-4-3-5-7-8/h2-18H2,1H3,(H2,19,20,21);3-7H2,1-2H3/q;+1/p-2
• InChIKey: SIBZFIINEZAIKG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethylpiperidin-1-ium octadecyl phosphate
• IUPAC Traditional name: 1,1-dimethylpiperidin-1-ium octadecyl phosphate
• Synonyms: 1,1-DiMethylpiperidin-1-iuM-4-yl octadecyl phosphate

Database IDs

• CAS Number: 157716-52-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5300803
• LogD (pH = 7.4): 3.8642223
• Log P: 6.9057174
• Molar Refractivity: 95.1784 cm^3
• Polarizability: 38.513668 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: 1.8086363

PROPERTIES

Product Information

• Purity: 97%