About 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (PubChem CID 10722438) has the molecular formula C30H36Br2N4
and a molecular weight of 612.45 g/mol. Its IUPAC name is 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide |
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| PubChem CID | 10722438 |
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| Molecular Formula | C30H36Br2N4 |
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| Molecular Weight | 612.45 g/mol |
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| Exact Mass | 610.13 |
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| IUPAC Name | 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide |
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| SMILES | CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C30H36N4.2BrH/c1-31(2)29-15-19-33(20-16-29)23-27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)24-34-21-17-30(18-22-34)32(3)4;;/h7-22H,5-6,23-24H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | YRJUBNPQVCFUBR-UHFFFAOYSA-L |
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| XLogP | -1.72 |
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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 | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 612.45 |
| LogP ≤ 5 | -1.72 |
| 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-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (CID 10722438) is 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The InChIKey is YRJUBNPQVCFUBR-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H36N4.2BrH/c1-31(2)29-15-19-33(20-16-29)23-27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)24-34-21-17-30(18-22-34)32(3)4;;/h7-22H,5-6,23-24H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide has a molecular weight of 612.45 g/mol, XLogP of -1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 10722438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).