About 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (PubChem CID 71740893) has the molecular formula C37H39BrN6S
and a molecular weight of 679.73 g/mol. Its IUPAC name is 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.
Molecular Properties
| Compound Name | 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide |
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| PubChem CID | 71740893 |
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| Molecular Formula | C37H39BrN6S |
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| Molecular Weight | 679.73 g/mol |
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| Exact Mass | 678.21 |
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| IUPAC Name | 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide |
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| SMILES | CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.[Br-] |
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| InChI | InChI=1S/C37H39N6S.BrH/c1-41(2)34-20-22-42(23-21-34)24-31-16-12-29(13-17-31)8-6-7-9-30-14-18-32(19-15-30)25-43-28-40-35-36(43)38-27-39-37(35)44-26-33-10-4-3-5-11-33;/h3-5,10-23,27-28H,6-9,24-26H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | HGZXFNZRRMQEKM-UHFFFAOYSA-M |
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| XLogP | 4.14 |
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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 | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 679.73 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (CID 71740893) is 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.[Br-].
What is the InChIKey of 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The InChIKey is HGZXFNZRRMQEKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H39N6S.BrH/c1-41(2)34-20-22-42(23-21-34)24-31-16-12-29(13-17-31)8-6-7-9-30-14-18-32(19-15-30)25-43-28-40-35-36(43)38-27-39-37(35)44-26-33-10-4-3-5-11-33;/h3-5,10-23,27-28H,6-9,24-26H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide has a molecular weight of 679.73 g/mol, XLogP of 4.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 71740893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).