About 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide (PubChem CID 57391755) has the molecular formula C30H34BrN7
and a molecular weight of 572.56 g/mol. Its IUPAC name is 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide.
Molecular Properties
| Compound Name | 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide |
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| PubChem CID | 57391755 |
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| Molecular Formula | C30H34BrN7 |
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| Molecular Weight | 572.56 g/mol |
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| Exact Mass | 571.21 |
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| IUPAC Name | 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide |
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| SMILES | CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1.[Br-] |
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| InChI | InChI=1S/C30H34N7.BrH/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37;/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33);1H/q+1;/p-1 |
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| InChIKey | BAZGOQBDHLTMPR-UHFFFAOYSA-M |
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| XLogP | 1.43 |
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| TPSA | 76.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.56 |
| LogP ≤ 5 | 1.43 |
| H-Bond Donors ≤ 5 | 1 |
| 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 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
The IUPAC name of 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide (CID 57391755) is 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide.
What is the SMILES notation for 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
The canonical SMILES for 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide is CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1.[Br-].
What is the InChIKey of 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
The InChIKey is BAZGOQBDHLTMPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N7.BrH/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37;/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33);1H/q+1;/p-1.
What are the key properties of 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide has a molecular weight of 572.56 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide is sourced from PubChem (CID 57391755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).