About 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide
1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide (PubChem CID 23729367) has the molecular formula C39H42Br3N3
and a molecular weight of 792.50 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide.
Molecular Properties
| Compound Name | 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide |
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| PubChem CID | 23729367 |
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| Molecular Formula | C39H42Br3N3 |
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| Molecular Weight | 792.50 g/mol |
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| Exact Mass | 789.09 |
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| IUPAC Name | 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide |
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| SMILES | Cc1cccc[n+]1CCCC#Cc1cc(C#CCCC[n+]2ccccc2C)cc(C#CCCC[n+]2ccccc2C)c1.[Br-].[Br-].[Br-] |
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| InChI | InChI=1S/C39H42N3.3BrH/c1-34-19-10-16-28-40(34)25-13-4-7-22-37-31-38(23-8-5-14-26-41-29-17-11-20-35(41)2)33-39(32-37)24-9-6-15-27-42-30-18-12-21-36(42)3;;;/h10-12,16-21,28-33H,4-6,13-15,25-27H2,1-3H3;3*1H/q+3;;;/p-3 |
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| InChIKey | WKGQXDBJMCFBLN-UHFFFAOYSA-K |
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| XLogP | -3.02 |
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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 | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 792.50 |
| LogP ≤ 5 | -3.02 |
| 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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide?
The IUPAC name of 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide (CID 23729367) is 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide?
The canonical SMILES for 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide is Cc1cccc[n+]1CCCC#Cc1cc(C#CCCC[n+]2ccccc2C)cc(C#CCCC[n+]2ccccc2C)c1.[Br-].[Br-].[Br-].
What is the InChIKey of 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide?
The InChIKey is WKGQXDBJMCFBLN-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H42N3.3BrH/c1-34-19-10-16-28-40(34)25-13-4-7-22-37-31-38(23-8-5-14-26-41-29-17-11-20-35(41)2)33-39(32-37)24-9-6-15-27-42-30-18-12-21-36(42)3;;;/h10-12,16-21,28-33H,4-6,13-15,25-27H2,1-3H3;3*1H/q+3;;;/p-3.
What are the key properties of 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide?
1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide has a molecular weight of 792.50 g/mol, XLogP of -3.02, 9 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-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide is sourced from PubChem (CID 23729367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).