About 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (PubChem CID 71740776) has the molecular formula C35H35BrN6S
and a molecular weight of 651.68 g/mol. Its IUPAC name is 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.
Molecular Properties
| Compound Name | 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide |
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| PubChem CID | 71740776 |
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| Molecular Formula | C35H35BrN6S |
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| Molecular Weight | 651.68 g/mol |
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| Exact Mass | 650.18 |
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| IUPAC Name | 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide |
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| SMILES | CN(C)c1cc[n+](Cc2ccc(CCc3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.[Br-] |
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| InChI | InChI=1S/C35H35N6S.BrH/c1-39(2)32-18-20-40(21-19-32)22-29-14-10-27(11-15-29)8-9-28-12-16-30(17-13-28)23-41-26-38-33-34(41)36-25-37-35(33)42-24-31-6-4-3-5-7-31;/h3-7,10-21,25-26H,8-9,22-24H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | ATCLILHQAKWBFE-UHFFFAOYSA-M |
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| XLogP | 3.36 |
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| TPSA | 50.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 651.68 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (CID 71740776) is 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is CN(C)c1cc[n+](Cc2ccc(CCc3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.[Br-].
What is the InChIKey of 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The InChIKey is ATCLILHQAKWBFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N6S.BrH/c1-39(2)32-18-20-40(21-19-32)22-29-14-10-27(11-15-29)8-9-28-12-16-30(17-13-28)23-41-26-38-33-34(41)36-25-37-35(33)42-24-31-6-4-3-5-7-31;/h3-7,10-21,25-26H,8-9,22-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide has a molecular weight of 651.68 g/mol, XLogP of 3.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 71740776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).