About 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide
4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide (PubChem CID 11297300) has the molecular formula C44H48Br2N4
and a molecular weight of 792.70 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide.
Molecular Properties
| Compound Name | 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide |
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| PubChem CID | 11297300 |
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| Molecular Formula | C44H48Br2N4 |
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| Molecular Weight | 792.70 g/mol |
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| Exact Mass | 790.22 |
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| IUPAC Name | 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide |
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| SMILES | [Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1 |
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| InChI | InChI=1S/C44H48N4.2BrH/c1-2-10-28-45(27-9-1)43-25-31-47(41-15-7-5-13-39(41)43)33-35-17-21-37(22-18-35)38-23-19-36(20-24-38)34-48-32-26-44(40-14-6-8-16-42(40)48)46-29-11-3-4-12-30-46;;/h5-8,13-26,31-32H,1-4,9-12,27-30,33-34H2;2*1H/q+2;;/p-2 |
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| InChIKey | XCHSAOWOFOSBCE-UHFFFAOYSA-L |
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| XLogP | 3.10 |
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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 | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 792.70 |
| LogP ≤ 5 | 3.10 |
| 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 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
The IUPAC name of 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide (CID 11297300) is 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide.
What is the SMILES notation for 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
The canonical SMILES for 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
The InChIKey is XCHSAOWOFOSBCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H48N4.2BrH/c1-2-10-28-45(27-9-1)43-25-31-47(41-15-7-5-13-39(41)43)33-35-17-21-37(22-18-35)38-23-19-36(20-24-38)34-48-32-26-44(40-14-6-8-16-42(40)48)46-29-11-3-4-12-30-46;;/h5-8,13-26,31-32H,1-4,9-12,27-30,33-34H2;2*1H/q+2;;/p-2.
What are the key properties of 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide has a molecular weight of 792.70 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-[[4-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide is sourced from PubChem (CID 11297300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).