4-{6-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol trihydrochloride

• ChemBase ID: 154677
• Molecular Formular: C25H27Cl3N6O
• Molecular Mass: 533.88048
• Monoisotopic Mass: 532.13119255
• SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)O.Cl.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)O.Cl.Cl.Cl
• InChI: InChI=1S/C25H24N6O.3ClH/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);3*1H
• InChIKey: SMNPLAKEGAEPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol trihydrochloride
• IUPAC Traditional name: 4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-3H-1,3-benzodiazol-2-yl}phenol trihydrochloride
• Synonyms: bisBenzimide H 33258 solution; Hoechst 33258 solution; 赫斯特荧光染料 33258 溶液; Hoechst 33258 溶液

Database IDs

• CAS Number: 23491-45-4
• EC Number: 231-791-2
• PubChem SID: 162248815
• PubChem CID: 5360743

CALCULATED PROPERTIES

• Acid pKa: 9.625233
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0260969
• LogD (pH = 7.4): 3.625614
• Log P: 4.1232157
• Molar Refractivity: 146.5418 cm^3
• Polarizability: 51.356213 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 355 nm; λem 465 nm in TE buffer; DNA

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Concentration: 1 mg/mL in H2O
• Empirical Formula (Hill Notation): C25H24N6O · 3HCl