About 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide (PubChem CID 23729443) has the molecular formula C54H60Br3N3
and a molecular weight of 990.81 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide.
Molecular Properties
| Compound Name | 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide |
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| PubChem CID | 23729443 |
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| Molecular Formula | C54H60Br3N3 |
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| Molecular Weight | 990.81 g/mol |
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| Exact Mass | 987.23 |
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| IUPAC Name | 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide |
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| SMILES | [Br-].[Br-].[Br-].c1ccc(-c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(-c5ccccc5)c4)cc(CCCCC[n+]4cccc(-c5ccccc5)c4)c3)c2)cc1 |
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| InChI | InChI=1S/C54H60N3.3BrH/c1-10-25-49(26-11-1)52-31-19-37-55(43-52)34-16-4-7-22-46-40-47(23-8-5-17-35-56-38-20-32-53(44-56)50-27-12-2-13-28-50)42-48(41-46)24-9-6-18-36-57-39-21-33-54(45-57)51-29-14-3-15-30-51;;;/h1-3,10-15,19-21,25-33,37-45H,4-9,16-18,22-24,34-36H2;3*1H/q+3;;;/p-3 |
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| InChIKey | FLVIOQRWSIOKQF-UHFFFAOYSA-K |
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| XLogP | 2.80 |
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| TPSA | 11.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 990.81 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide?
The IUPAC name of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide (CID 23729443) is 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide?
The canonical SMILES for 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide is [Br-].[Br-].[Br-].c1ccc(-c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(-c5ccccc5)c4)cc(CCCCC[n+]4cccc(-c5ccccc5)c4)c3)c2)cc1.
What is the InChIKey of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide?
The InChIKey is FLVIOQRWSIOKQF-UHFFFAOYSA-K. The full InChI is InChI=1S/C54H60N3.3BrH/c1-10-25-49(26-11-1)52-31-19-37-55(43-52)34-16-4-7-22-46-40-47(23-8-5-17-35-56-38-20-32-53(44-56)50-27-12-2-13-28-50)42-48(41-46)24-9-6-18-36-57-39-21-33-54(45-57)51-29-14-3-15-30-51;;;/h1-3,10-15,19-21,25-33,37-45H,4-9,16-18,22-24,34-36H2;3*1H/q+3;;;/p-3.
What are the key properties of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide?
1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide has a molecular weight of 990.81 g/mol, XLogP of 2.80, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide is sourced from PubChem (CID 23729443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).