About 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide
6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide (PubChem CID 71740895) has the molecular formula C39H41BrN6S
and a molecular weight of 705.77 g/mol. Its IUPAC name is 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide.
Molecular Properties
| Compound Name | 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide |
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| PubChem CID | 71740895 |
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| Molecular Formula | C39H41BrN6S |
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| Molecular Weight | 705.77 g/mol |
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| Exact Mass | 704.23 |
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| IUPAC Name | 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide |
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| SMILES | [Br-].c1ccc(CSc2ncnc3c2ncn3Cc2ccc(CCCCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C39H41N6S.BrH/c1-2-10-35(11-3-1)28-46-39-37-38(40-29-41-39)45(30-42-37)27-34-18-14-32(15-19-34)9-5-4-8-31-12-16-33(17-13-31)26-43-24-20-36(21-25-43)44-22-6-7-23-44;/h1-3,10-21,24-25,29-30H,4-9,22-23,26-28H2;1H/q+1;/p-1 |
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| InChIKey | JVIDBZOWSYOOCZ-UHFFFAOYSA-M |
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| XLogP | 4.67 |
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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 | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 705.77 |
| LogP ≤ 5 | 4.67 |
| 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 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide?
The IUPAC name of 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide (CID 71740895) is 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide.
What is the SMILES notation for 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide?
The canonical SMILES for 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide is [Br-].c1ccc(CSc2ncnc3c2ncn3Cc2ccc(CCCCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1.
What is the InChIKey of 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide?
The InChIKey is JVIDBZOWSYOOCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H41N6S.BrH/c1-2-10-35(11-3-1)28-46-39-37-38(40-29-41-39)45(30-42-37)27-34-18-14-32(15-19-34)9-5-4-8-31-12-16-33(17-13-31)26-43-24-20-36(21-25-43)44-22-6-7-23-44;/h1-3,10-21,24-25,29-30H,4-9,22-23,26-28H2;1H/q+1;/p-1.
What are the key properties of 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide?
6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide has a molecular weight of 705.77 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purine bromide is sourced from PubChem (CID 71740895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).