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

• ChemBase ID: 132477
• Molecular Formular: C14H29NO6
• Molecular Mass: 307.38316
• Monoisotopic Mass: 307.19948765
• SMILES: CCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
• Canonical SMILES: CCCCCCC(=O)N(CC(C(C(C(CO)O)O)O)O)C
• InChI: InChI=1S/C14H29NO6/c1-3-4-5-6-7-12(19)15(2)8-10(17)13(20)14(21)11(18)9-16/h10-11,13-14,16-18,20-21H,3-9H2,1-2H3
• InChIKey: VHYYJWLKCODCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
• IUPAC Traditional name: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
• Synonyms: MEGA-7; N-Heptanoyl-N-methyl-D-glucamine; Heptanoyl-N-methylglucamide

Database IDs

• CAS Number: 101397-87-9
• MDL Number: MFCD00063347
• PubChem SID: 162226754; 24895471
• PubChem CID: 3634985

CALCULATED PROPERTIES

• Acid pKa: 12.646883
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.3155694
• LogD (pH = 7.4): -1.31557
• Log P: -1.3155675
• Molar Refractivity: 77.4325 cm^3
• Polarizability: 30.929184 Å^3
• Polar Surface Area: 121.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

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