Mega-9

Catalog	DGS85261194
CAS	85261-19-4
Structure
Synonyms	1-Deoxy-1-[methyl(1-oxononyl)amino]-D-glucitol; Nonanoyl-N-methylglucamide
IUPAC Name	N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
Molecular Weight	335.4
Molecular Formula	C16H33NO6
Canonical SMILES	CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
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
InChI Key	GCRLIVCNZWDCDE-SJXGUFTOSA-N
Boiling Point	588.6±50.0 °C (Predicted)
Melting Point	89-91 °C
Flash Point	309.8ºC
Purity	≥95%
Density	1.172±0.06 g/cm³ (Predicted)
Solubility	DMF: 30 mg/mL; MSO: 30 mg/mL; DMSO:PBS (pH 7.2) (1:2): 0.33 mg/mL; Ethanol: 1 mg/mL
Appearance	A crystalline solid
Complexity	315
Conductance	<80 μS (5% solution in water)
Critical Micelle Concentration	(H₂O) ~ 25 mM (0.84%)
EC Number	617-694-1
Exact Mass	335.23078777
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isomeric SMILES	CCCCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Monoisotopic Mass	335.23078777
pH	5-8 (1% solution in water)
pKa	13.44±0.20 (Predicted)
Rotatable Bond Count	13
Shipping	Room temperature
Stability	≥2 years
Storage Conditions	-20 °C
Topological Polar Surface Area	122 Ų
XLogP3-AA	0.1