About 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide
1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide (PubChem CID 10628095) has the molecular formula C34H32Br2N4
and a molecular weight of 656.47 g/mol. Its IUPAC name is 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide |
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| PubChem CID | 10628095 |
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| Molecular Formula | C34H32Br2N4 |
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| Molecular Weight | 656.47 g/mol |
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| Exact Mass | 654.10 |
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| IUPAC Name | 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide |
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| SMILES | Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-] |
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| InChI | InChI=1S/C34H30N4.2BrH/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38;;/h1-8,11-22,35-36H,9-10,23-24H2;2*1H |
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| InChIKey | DGRBMHGUUDFNKL-UHFFFAOYSA-N |
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| XLogP | -0.38 |
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| TPSA | 59.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 656.47 |
| LogP ≤ 5 | -0.38 |
| 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-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide (CID 10628095) is 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide is Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-].
What is the InChIKey of 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide?
The InChIKey is DGRBMHGUUDFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4.2BrH/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38;;/h1-8,11-22,35-36H,9-10,23-24H2;2*1H.
What are the key properties of 1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide?
1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide has a molecular weight of 656.47 g/mol, XLogP of -0.38, 7 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-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 10628095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).