About 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide (PubChem CID 10531232) has the molecular formula C28H24Br2N4
and a molecular weight of 576.34 g/mol. Its IUPAC name is 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide.
Molecular Properties
| Compound Name | 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide |
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| PubChem CID | 10531232 |
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| Molecular Formula | C28H24Br2N4 |
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| Molecular Weight | 576.34 g/mol |
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| Exact Mass | 574.04 |
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| IUPAC Name | 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide |
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| SMILES | N#Cc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C#N)cc4)cc3)cc2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C28H24N4.2BrH/c29-19-25-11-15-31(16-12-25)21-27-7-3-23(4-8-27)1-2-24-5-9-28(10-6-24)22-32-17-13-26(20-30)14-18-32;;/h3-18H,1-2,21-22H2;2*1H/q+2;;/p-2 |
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| InChIKey | VNZHDMZCUMODIS-UHFFFAOYSA-L |
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| XLogP | -2.11 |
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| TPSA | 55.34 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.34 |
| LogP ≤ 5 | -2.11 |
| 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 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide?
The IUPAC name of 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide (CID 10531232) is 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide.
What is the SMILES notation for 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide?
The canonical SMILES for 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide is N#Cc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C#N)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide?
The InChIKey is VNZHDMZCUMODIS-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H24N4.2BrH/c29-19-25-11-15-31(16-12-25)21-27-7-3-23(4-8-27)1-2-24-5-9-28(10-6-24)22-32-17-13-26(20-30)14-18-32;;/h3-18H,1-2,21-22H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide?
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide has a molecular weight of 576.34 g/mol, XLogP of -2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide is sourced from PubChem (CID 10531232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).