Theobromine, 1-(4-(4-(3,4-dichlorophenyl)-1-piperazinyl)butyl)-, dihydrochloride
1-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]butyl]-3,7-dimethylpurine-2,6-dione;dihydrochloride
Also Known As: 1-(4-(4- theobrominedihydrochloride|Theobromine, 1-(4-(4-(3,4-dichlorophenyl)-1-piperazinyl)butyl)-, dihydrochloride|1-(4-(4-(3,4-Dichlorophenyl)-piperazinyl)butyl)theobromine dihydrochloride|1-(4-(4-(3,4-Dichlorophenyl)-piperazinyl-(1))-n-butyl)-theobromin dihydrochlorid [German]|1-(4-(4-(3,4-Dichlorophenyl)-piperazinyl-(1))-n-butyl)-theobromin dihydrochlorid|1-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]butyl]-3,7-dimethylpurine-2,6-dione dihydrochloride|1-{4-[4-(3,4-Dichlorophenyl)piperazin-1-yl]butyl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/2)
| Molecular Formula | C21H28Cl4N6O2 |
|---|---|
| Molecular Weight | 536.1028 g/mol |
| LogP | 3.1865 |
| Topological Polar Surface Area | 68.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 536.1028 |
| Monoisotopic Mass | 538.09985 |
| Heavy Atoms | 33 |
| Complexity | 1213.9109 |
Chemical Identifiers
| CAS Number | 87798-91-2 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCN3CCN(CC3)C4=CC(=C(C=C4)Cl)Cl.Cl.Cl |
Product Overview
Theobromine, 1-(4-(4-(3,4-dichlorophenyl)-1-piperazinyl)butyl)-, dihydrochloride (CAS 87798-91-2), with molecular formula C21H28Cl4N6O2 and molecular weight 536.1028 g/mol. IUPAC: 1-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]butyl]-3,7-dimethylpurine-2,6-dione;dihydrochloride.