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

• ChemBase ID: 184740
• Molecular Formular: C24H27NO9
• Molecular Mass: 473.47248
• Monoisotopic Mass: 473.16858145
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)[O-])c1cc2c(OCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)[O-])occ(c2=O)c1ccc2c(c1)OCO2.OCC[NH2+]CCO
• InChI: InChI=1S/C20H16O7.C4H11NO2/c1-2-11-5-13-17(7-16(11)25-9-19(21)22)24-8-14(20(13)23)12-3-4-15-18(6-12)27-10-26-15;6-3-1-5-2-4-7/h3-8H,2,9-10H2,1H3,(H,21,22);5-7H,1-4H2
• InChIKey: PSANZAQYDNSYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240650
• PubChem CID: 16396072

CALCULATED PROPERTIES

• Acid pKa: 3.1382465
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.90402335
• LogD (pH = 7.4): -0.2165844
• Log P: 3.239104
• Molar Refractivity: 104.5342 cm^3
• Polarizability: 36.165947 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