bis(2-hydroxyethyl)azanium 8-[(1E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylate

• ChemBase ID: 182407
• Molecular Formular: C23H27NO9
• Molecular Mass: 461.46178
• Monoisotopic Mass: 461.16858145
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1c2c(cc(C(=O)[O-])c1)COCO2.[NH2+](CCO)CCO
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1cc(cc2c1OCOC2)C(=O)[O-].OCC[NH2+]CCO
• InChI: InChI=1S/C19H16O7.C4H11NO2/c1-24-14-3-4-15(17(21)8-14)16(20)5-2-11-6-12(19(22)23)7-13-9-25-10-26-18(11)13;6-3-1-5-2-4-7/h2-8,21H,9-10H2,1H3,(H,22,23);5-7H,1-4H2/b5-2+
• InChIKey: QMFKCNAMEYDSEL-DPZBITMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethyl)azanium 8-[(1E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylate
• IUPAC Traditional name: bis(2-hydroxyethyl)azanium 8-[(1E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylate

Database IDs

• PubChem SID: 164238317
• PubChem CID: 54690165

CALCULATED PROPERTIES

• Acid pKa: 4.22142
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0939019
• LogD (pH = 7.4): 0.2970154
• Log P: 3.393353
• Molar Refractivity: 104.2852 cm^3
• Polarizability: 35.074177 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: bis(2-hydroxyethyl)ammonium
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds