(2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-{[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]amino}-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

• ChemBase ID: 169361
• Molecular Formular: C41H50N4O10
• Molecular Mass: 758.8565
• Monoisotopic Mass: 758.35269382
• SMILES: c1c(c(cc(c1)C(CNC(Cc1ccc(cc1)OC)C)O)NC(c1ccc(c(c1)NC=O)O)CNC(Cc1ccc(cc1)OC)C)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.O=CNc1cc(ccc1O)C(Nc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O)CNC(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C37H46N4O6.C4H4O4/c1-24(17-26-5-11-30(46-3)12-6-26)38-21-34(28-9-15-35(43)32(19-28)40-23-42)41-33-20-29(10-16-36(33)44)37(45)22-39-25(2)18-27-7-13-31(47-4)14-8-27;5-3(6)1-2-4(7)8/h5-16,19-20,23-25,34,37-39,41,43-45H,17-18,21-22H2,1-4H3,(H,40,42);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: XGSQXEJJZTUTGN-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-{[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]amino}-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide
• IUPAC Traditional name: N-[2-hydroxy-5-(1-{[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]amino}-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide; fumaric acid
• Synonyms: Formoterol Dimer Difumarate(Mixture of Diastereomers); N-[2-Hydroxy-5-[1-[[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]amino-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide (2E)-2-Butenedioate Salt

Database IDs

• PubChem SID: 162263493
• PubChem CID: 71316930

CALCULATED PROPERTIES

• Acid pKa: 8.587416
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -1.4521925
• LogD (pH = 7.4): 0.6379606
• Log P: 3.449166
• Molar Refractivity: 187.303 cm^3
• Polarizability: 71.45791 Å^3
• Polar Surface Area: 144.34 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F693425

Formoterol Dimer is an impurity of Formoterol fumarate dihydrate (F693400).