bis(2-hydroxyethyl)azanium 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 181848
• Molecular Formular: C27H33NO9
• Molecular Mass: 515.55222
• Monoisotopic Mass: 515.21553164
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCC(=O)[O-])c1cc2c(OCCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)[O-])oc(c(c2=O)c1ccc2c(c1)OCCO2)C.OCC[NH2+]CCO
• InChI: InChI=1S/C23H22O7.C4H11NO2/c1-3-4-14-9-16-19(11-18(14)29-12-21(24)25)30-13(2)22(23(16)26)15-5-6-17-20(10-15)28-8-7-27-17;6-3-1-5-2-4-7/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,25);5-7H,1-4H2
• InChIKey: YBJBFOLQWRPZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethyl)azanium 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: bis(2-hydroxyethyl)azanium 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164237758
• PubChem CID: 16395302

CALCULATED PROPERTIES

• Acid pKa: 3.3277032
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6191108
• LogD (pH = 7.4): 0.35556003
• Log P: 3.7756443
• Molar Refractivity: 120.1448 cm^3
• Polarizability: 41.66512 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: bis(2-hydroxyethyl)ammonium
• Classification: Rare Derivatives of Natural Compounds