About 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (PubChem CID 11422951) has the molecular formula C46H40Br2N4
and a molecular weight of 808.66 g/mol. Its IUPAC name is 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide |
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| PubChem CID | 11422951 |
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| Molecular Formula | C46H40Br2N4 |
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| Molecular Weight | 808.66 g/mol |
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| Exact Mass | 806.16 |
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| IUPAC Name | 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide |
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| SMILES | [Br-].[Br-].c1ccc(Nc2cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C46H38N4.2BrH/c1-3-11-39(12-4-1)47-43-29-31-49(45-17-9-7-15-41(43)45)33-37-25-21-35(22-26-37)19-20-36-23-27-38(28-24-36)34-50-32-30-44(42-16-8-10-18-46(42)50)48-40-13-5-2-6-14-40;;/h1-18,21-32H,19-20,33-34H2;2*1H |
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| InChIKey | HKXCZRUEROVSHN-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 31.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 808.66 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| 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-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (CID 11422951) is 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is [Br-].[Br-].c1ccc(Nc2cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
The InChIKey is HKXCZRUEROVSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4.2BrH/c1-3-11-39(12-4-1)47-43-29-31-49(45-17-9-7-15-41(43)45)33-37-25-21-35(22-26-37)19-20-36-23-27-38(28-24-36)34-50-32-30-44(42-16-8-10-18-46(42)50)48-40-13-5-2-6-14-40;;/h1-18,21-32H,19-20,33-34H2;2*1H.
What are the key properties of 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide has a molecular weight of 808.66 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11422951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).