About 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide
1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide (PubChem CID 11399746) has the molecular formula C36H36Br2N4
and a molecular weight of 684.52 g/mol. Its IUPAC name is 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide |
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| PubChem CID | 11399746 |
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| Molecular Formula | C36H36Br2N4 |
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| Molecular Weight | 684.52 g/mol |
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| Exact Mass | 682.13 |
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| IUPAC Name | 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide |
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| SMILES | CN(C)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)C)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-] |
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| InChI | InChI=1S/C36H36N4.2BrH/c1-37(2)33-19-21-39(35-17-7-5-15-31(33)35)25-27-11-9-13-29(23-27)30-14-10-12-28(24-30)26-40-22-20-34(38(3)4)32-16-6-8-18-36(32)40;;/h5-24H,25-26H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | LQXTVGZBLFXLRZ-UHFFFAOYSA-L |
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| XLogP | 0.47 |
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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 | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 684.52 |
| LogP ≤ 5 | 0.47 |
| 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-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide (CID 11399746) is 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide is CN(C)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)C)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-].
What is the InChIKey of 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?
The InChIKey is LQXTVGZBLFXLRZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H36N4.2BrH/c1-37(2)33-19-21-39(35-17-7-5-15-31(33)35)25-27-11-9-13-29(23-27)30-14-10-12-28(24-30)26-40-22-20-34(38(3)4)32-16-6-8-18-36(32)40;;/h5-24H,25-26H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?
1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide has a molecular weight of 684.52 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11399746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).