bis(2-hydroxyethyl)azanium 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 192226
• Molecular Formular: C25H29NO9
• Molecular Mass: 487.49906
• Monoisotopic Mass: 487.18423151
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)[O-])c1cc2c(OCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)[O-])oc(c(c2=O)c1ccc2c(c1)OCO2)C.OCC[NH2+]CCO
• InChI: InChI=1S/C21H18O7.C4H11NO2/c1-3-12-6-14-17(8-16(12)25-9-19(22)23)28-11(2)20(21(14)24)13-4-5-15-18(7-13)27-10-26-15;6-3-1-5-2-4-7/h4-8H,3,9-10H2,1-2H3,(H,22,23);5-7H,1-4H2
• InChIKey: LVEFZIJRGZYTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethyl)azanium 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: bis(2-hydroxyethyl)azanium 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164248136
• PubChem CID: 16397809

CALCULATED PROPERTIES

• Acid pKa: 3.235784
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1975651
• LogD (pH = 7.4): 0.002245478
• Log P: 3.4411767
• Molar Refractivity: 110.3533 cm^3
• Polarizability: 37.996754 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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