N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide

• ChemBase ID: 155514
• Molecular Formular: C16H33NO6
• Molecular Mass: 335.43632
• Monoisotopic Mass: 335.23078778
• SMILES: CCCCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Canonical SMILES: CCCCCCCCC(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](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/t12-,13+,15+,16+/m0/s1
• InChIKey: GCRLIVCNZWDCDE-SJXGUFTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
• IUPAC Traditional name: N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
• Synonyms: N-(D-Glucityl)-N-methylnonanamide; N-Methyl-N-nonanoyl-D-glucamine; MEGA-9; N-Nonanoyl-N-methylglucamine

Database IDs

• CAS Number: 85261-19-4
• PubChem SID: 162249652; 24897463
• PubChem CID: 160090

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

Physical Property

• Critical Micelle Concentration: 19-25 mM(20-25°C)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Description: non-ionic
• Empirical Formula (Hill Notation): C16H33NO6

DETAILS

Sigma Aldrich - N1138

Application
Non-ionic, dialyzable detergent