bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine

• ChemBase ID: 163839
• Molecular Formular: C39H39N3O6
• Molecular Mass: 645.74346
• Monoisotopic Mass: 645.28388598
• SMILES: c12c(c(ccc1)OCC(CN(CC(COc1cccc3c1c1c([nH]3)cccc1)O)CCOc1c(cccc1)OC)O)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccccc1OCCN(CC(COc1cccc2c1c1ccccc1[nH]2)O)CC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C39H39N3O6/c1-45-34-16-6-7-17-35(34)46-21-20-42(22-26(43)24-47-36-18-8-14-32-38(36)28-10-2-4-12-30(28)40-32)23-27(44)25-48-37-19-9-15-33-39(37)29-11-3-5-13-31(29)41-33/h2-19,26-27,40-41,43-44H,20-25H2,1H3
• InChIKey: JRLQBMKMDMZBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine
• IUPAC Traditional name: bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine
• Synonyms: 1,1'-[[2-(2-Methoxyphenoxy)ethyl]imino]bis[3-(9H-carbazol-4-yloxy)-2-propanol; Carvedilol Related Compound B; Carvedilol Bis-carbazole

Database IDs

• CAS Number: 918903-20-5
• PubChem SID: 162257974
• PubChem CID: 20631713

CALCULATED PROPERTIES

• Acid pKa: 13.721298
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.4793632
• LogD (pH = 7.4): 5.242661
• Log P: 5.9392567
• Molar Refractivity: 184.8613 cm^3
• Polarizability: 77.10413 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C184645

An impurity from the process of Carvedilol (C184625). Carvedilol impurity B.