4-[5-({2-[(4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoyl)oxy]ethyl}(2-hydroxyethyl)amino)-1-methyl-1H-1,3-benzodiazol-2-yl]butanoic acid

• ChemBase ID: 161185
• Molecular Formular: C32H44N6O7
• Molecular Mass: 624.72776
• Monoisotopic Mass: 624.32714778
• SMILES: c1c(cc2c(c1)n(c(n2)CCCC(=O)OCCN(CCO)c1cc2c(cc1)n(c(n2)CCCC(=O)O)C)C)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)O)CCOC(=O)CCCc1nc2c(n1C)ccc(c2)N(CCO)CCO
• InChI: InChI=1S/C32H44N6O7/c1-35-28-12-10-24(22-26(28)33-29(35)5-3-7-31(42)43)38(15-19-41)16-20-45-32(44)8-4-6-30-34-25-21-23(9-11-27(25)36(30)2)37(13-17-39)14-18-40/h9-12,21-22,39-41H,3-8,13-20H2,1-2H3,(H,42,43)
• InChIKey: VHWAIJZTTMEEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({2-[(4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoyl)oxy]ethyl}(2-hydroxyethyl)amino)-1-methyl-1H-1,3-benzodiazol-2-yl]butanoic acid
• IUPAC Traditional name: 4-[5-({2-[(4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}butanoyl)oxy]ethyl}(2-hydroxyethyl)amino)-1-methyl-1,3-benzodiazol-2-yl]butanoic acid
• Synonyms: 4-[5-((2-((4-(5-(Bis(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoyl)oxy)ethyl)(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanic Acid; Bendamustine Deschloro Dimer Impurity

Database IDs

• PubChem SID: 162255320
• PubChem CID: 71260312

CALCULATED PROPERTIES

• Acid pKa: 4.3741713
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -0.5294683
• LogD (pH = 7.4): -0.32077152
• Log P: -0.10206923
• Molar Refractivity: 170.1346 cm^3
• Polarizability: 66.95115 Å^3
• Polar Surface Area: 166.41 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B132515

Bendamustine Deschloro Dimer is an impurity of Bendamustine (B132500), an anticancer drug. Bendamustine impurity B.