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

• ChemBase ID: 180576
• Molecular Formular: C40H44N2O12
• Molecular Mass: 744.78356
• Monoisotopic Mass: 744.28942486
• SMILES: O1C(COc2c1cccc2)C(NCC1Oc2c(OC1)cccc2)C.O1C(COc2c1cccc2)C(NCC1Oc2c(OC1)cccc2)C.C(=O)(C(=O)O)O
• Canonical SMILES: CC(C1COc2c(O1)cccc2)NCC1COc2c(O1)cccc2.CC(C1COc2c(O1)cccc2)NCC1COc2c(O1)cccc2.OC(=O)C(=O)O
• InChI: InChI=1S/2C19H21NO4.C2H2O4/c2*1-13(19-12-22-16-7-3-5-9-18(16)24-19)20-10-14-11-21-15-6-2-4-8-17(15)23-14;3-1(4)2(5)6/h2*2-9,13-14,19-20H,10-12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: MWUSYOVGMAZZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236486
• PubChem CID: 71753087

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05685733
• LogD (pH = 7.4): 1.663197
• Log P: 2.9729376
• Molar Refractivity: 88.5454 cm^3
• Polarizability: 35.590057 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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