2-(4-ethoxyphenyl)-5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazole trihydrochloride

• ChemBase ID: 105465
• Molecular Formular: C27H31Cl3N6O
• Molecular Mass: 561.93364
• Monoisotopic Mass: 560.16249268
• SMILES: Cl.Cl.Cl.CCOc1ccc(cc1)c1nc2c([nH]1)ccc(c2)c1nc2c([nH]1)ccc(c2)N1CCN(C)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C.Cl.Cl.Cl
• InChI: InChI=1S/C27H28N6O.3ClH/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33;;;/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31);3*1H
• InChIKey: JABNPSKWVNCGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazole trihydrochloride
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazole trihydrochloride
• Synonyms: Hoechst #33342;; bis-BENZIMIDE H-33342 TRIHYDROCHLORIDE

Database IDs

• CAS Number: 23491-52-3
• EC Number: 245-691-1
• PubChem SID: 162093853
• PubChem CID: 16760503

CALCULATED PROPERTIES

• Acid pKa: 11.271667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5526757
• LogD (pH = 7.4): 4.1315026
• Log P: 4.749603
• Molar Refractivity: 155.7727 cm^3
• Polarizability: 55.12659 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: DT4200000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:40-36/37/38
• Safety Statements: S:22-26-36

DETAILS

MP Biomedicals - 02190305

Research Grade
Fluorescent supravitol dye, reversibly binding to DNA. Adriamycin interferes with dye uptake.

REFERENCES

• Arndt-Jouin, D.J. and Jovin, P.M., J. Histochem. Cytochem, 25: 585-589, (1977)
• Preisler, H.D., Cancer Treatment Reports, 62: 1393-1396, (1978).