N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)nonanamide

• ChemBase ID: 156426
• Molecular Formular: C16H33NO6
• Molecular Mass: 335.43632
• Monoisotopic Mass: 335.23078778
• SMILES: CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
• Canonical SMILES: CCCCCCCCC(=O)N(CC(C(C(C(CO)O)O)O)O)C
• InChI: InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3
• InChIKey: GCRLIVCNZWDCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)nonanamide
• IUPAC Traditional name: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)nonanamide
• Synonyms: Detergent Screening Solution 36/Fluka kit no 66317; MEGA-9 solution; MEGA-9 200 mM solution

Database IDs

• CAS Number: 85261-19-4
• MDL Number: MFCD00036850
• PubChem SID: 162250564
• PubChem CID: 5106678

CALCULATED PROPERTIES

• Acid pKa: 12.646883
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.4264321
• LogD (pH = 7.4): -0.4264326
• Log P: -0.42643014
• Molar Refractivity: 86.6345 cm^3
• Polarizability: 34.58463 Å^3
• Polar Surface Area: 121.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C