About 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide
4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 54582589) has the molecular formula C35H42Br2N4
and a molecular weight of 678.56 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide.
Molecular Properties
| Compound Name | 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide |
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| PubChem CID | 54582589 |
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| Molecular Formula | C35H42Br2N4 |
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| Molecular Weight | 678.56 g/mol |
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| Exact Mass | 676.18 |
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| IUPAC Name | 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide |
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| SMILES | [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1Cc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1 |
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| InChI | InChI=1S/C35H42N4.2BrH/c1-3-19-38(20-4-1)34-15-23-36(24-16-34)28-32-11-7-30(8-12-32)27-31-9-13-33(14-10-31)29-37-25-17-35(18-26-37)39-21-5-2-6-22-39;;/h7-18,23-26H,1-6,19-22,27-29H2;2*1H/q+2;;/p-2 |
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| InChIKey | TXDMETHUDXBBGH-UHFFFAOYSA-L |
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| XLogP | -0.06 |
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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 | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 678.56 |
| LogP ≤ 5 | -0.06 |
| 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-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide (CID 54582589) is 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1Cc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is TXDMETHUDXBBGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H42N4.2BrH/c1-3-19-38(20-4-1)34-15-23-36(24-16-34)28-32-11-7-30(8-12-32)27-31-9-13-33(14-10-31)29-37-25-17-35(18-26-37)39-21-5-2-6-22-39;;/h7-18,23-26H,1-6,19-22,27-29H2;2*1H/q+2;;/p-2.
What are the key properties of 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide?
4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 678.56 g/mol, XLogP of -0.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 54582589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).