oxalic acid; bis({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)methylamine)

• ChemBase ID: 201234
• Molecular Formular: C50H68N2O12
• Molecular Mass: 889.08112
• Monoisotopic Mass: 888.47722563
• SMILES: C1(c2cc(c(cc2)OC)OC)(CN(CC(COc2ccccc2)O)C)CCCC1.C1(c2cc(c(cc2)OC)OC)(CN(CC(COc2ccccc2)O)C)CCCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(ccc1OC)C1(CCCC1)CN(CC(COc1ccccc1)O)C.COc1cc(ccc1OC)C1(CCCC1)CN(CC(COc1ccccc1)O)C
• InChI: InChI=1S/2C24H33NO4.C2H2O4/c2*1-25(16-20(26)17-29-21-9-5-4-6-10-21)18-24(13-7-8-14-24)19-11-12-22(27-2)23(15-19)28-3;3-1(4)2(5)6/h2*4-6,9-12,15,20,26H,7-8,13-14,16-18H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: NUXLRVHMZBQTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid; bis({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)methylamine)
• IUPAC Traditional name: oxalic acid; bis({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)methylamine)

Database IDs

• PubChem SID: 164257144
• PubChem CID: 71753172

CALCULATED PROPERTIES

• Acid pKa: 14.079672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9091619
• LogD (pH = 7.4): 2.5364084
• Log P: 4.070061
• Molar Refractivity: 115.0663 cm^3
• Polarizability: 45.391502 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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