bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl][(2,4-dimethoxyphenyl)methyl]amine); oxalic acid

• ChemBase ID: 184444
• Molecular Formular: C40H48N2O12
• Molecular Mass: 748.81532
• Monoisotopic Mass: 748.32072499
• SMILES: O1C(COc2c1cccc2)C(NCc1c(cc(cc1)OC)OC)C.O1C(COc2c1cccc2)C(NCc1c(cc(cc1)OC)OC)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(OC)ccc1CNC(C1COc2c(O1)cccc2)C.COc1cc(OC)ccc1CNC(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/2C19H23NO4.C2H2O4/c2*1-13(19-12-23-16-6-4-5-7-17(16)24-19)20-11-14-8-9-15(21-2)10-18(14)22-3;3-1(4)2(5)6/h2*4-10,13,19-20H,11-12H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: DMWYJJSJEPQANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl][(2,4-dimethoxyphenyl)methyl]amine); oxalic acid
• IUPAC Traditional name: bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl][(2,4-dimethoxyphenyl)methyl]amine); oxalic acid

Database IDs

• PubChem SID: 164240354
• PubChem CID: 71753094

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23686002
• LogD (pH = 7.4): 1.9242337
• Log P: 3.0074477
• Molar Refractivity: 91.3678 cm^3
• Polarizability: 36.3124 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 (COOH)2
• Classification: Rare Derivatives of Natural Compounds