About 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (PubChem CID 11071248) has the molecular formula C22H28Br2N4
and a molecular weight of 508.30 g/mol. Its IUPAC name is 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide |
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| PubChem CID | 11071248 |
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| Molecular Formula | C22H28Br2N4 |
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| Molecular Weight | 508.30 g/mol |
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| Exact Mass | 506.07 |
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| IUPAC Name | 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide |
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| SMILES | CN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C22H28N4.2BrH/c1-23(2)21-8-12-25(13-9-21)17-19-6-5-7-20(16-19)18-26-14-10-22(11-15-26)24(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | BHBALPVPJLHIKQ-UHFFFAOYSA-L |
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| XLogP | -3.50 |
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| TPSA | 14.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.30 |
| LogP ≤ 5 | -3.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (CID 11071248) is 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is CN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The InChIKey is BHBALPVPJLHIKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N4.2BrH/c1-23(2)21-8-12-25(13-9-21)17-19-6-5-7-20(16-19)18-26-14-10-22(11-15-26)24(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide has a molecular weight of 508.30 g/mol, XLogP of -3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 11071248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).