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Bisbenzimide (Hoechst 33258)

CAT: 0752-09460-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0752-09460-100Size:100 mg
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CAS Number
23491-45-4
IATA Restriction
False
HS Code
3204.90
Storage Conditions
Protect from light. Protect from moisture. Store at 4°C.

Chemical Information

Bisbenzimidazole Trihydrochloride
CAS Number23491-45-4
PubChem CID31953
IUPAC Name4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;trihydrochloride
Molecular FormulaC25H27Cl3N6O
Molecular Weight533.9
Topological Polar Surface Area84.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity634
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)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
Chemical Structure
2D Structure
2D structure of Bisbenzimidazole Trihydrochloride
CAS: 23491-45-4
CID: 31953
Formula: C25H27Cl3N6O
MW: 533.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass532.131193
Monoisotopic Mass532.131193
Topological Polar Surface Area84.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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