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Hoechst 33258
CAS: 23491-45-4 | C25H27Cl3N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23491-45-4
Molecular Formula:
C25H27Cl3N6O
Molecular Mass:
533.89 g/mol
Names and Synonyms:
Hoechst 33258
Phenol, 4-[6-(4-methyl-1-piperazinyl)[2,6′-bi-1H-benzimidazol]-2′-yl]-, hydrochloride (1:3)
Phenol, p-[5-[5-(4-methyl-1-piperazinyl)-2-benzimidazolyl]-2-benzimidazolyl]-, trihydrochloride
Phenol, 4-[5-(4-methyl-1-piperazinyl)[2,5′-bi-1H-benzimidazol]-2′-yl]-, trihydrochloride
2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazinyl)benzimidazole trihydrochloride
2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazyl)benzimidazole-3HCl
2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazyl)benzimidazole trichloride
2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazyl)-benzimidazole trihydrochloride
Hoechst 33258
HOE 33258
H 33258
Bisbenzimide
4-[5-[5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl]-2-benzimidazolyl]phenol trihydrochloride
Bisbenzimide (quenchant)
Bisbenzimide trihydrochloride
2′-(4-Hydroxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5′-bi-1H-benzimidazole
Ho 33258
NSC 322921
Pibenzimol hydrochloride
Bisbenzimide H 33258
Identifiers:
SMILES:
CN1CCN(c2ccc3nc(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)[nH]c3c2)CC1.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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 533.89 g/mol | CAS Common Chemistry |
| 533.8910000000002 g/mol | RDKit | |
| 532.131192524 g/mol | RDKit | |
| Canonical SMILES | Cl.OC=1C=CC(=CC1)C2=NC=3C=CC(=CC3N2)C4=NC5=CC=C(C=C5N4)N6CCN(C)CC6 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SMNPLAKEGAEPJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hoechst 33258 | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 84.07 Ų | RDKit |
| LogP | 5.496000000000005 | RDKit |
| Molar Refractivity | 149.73619999999988 | RDKit |
