About 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 52951935) has the molecular formula C36H42Br2N2
and a molecular weight of 662.55 g/mol. Its IUPAC name is 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.
Molecular Properties
| Compound Name | 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide |
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| PubChem CID | 52951935 |
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| Molecular Formula | C36H42Br2N2 |
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| Molecular Weight | 662.55 g/mol |
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| Exact Mass | 660.17 |
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| IUPAC Name | 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide |
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| SMILES | [Br-].[Br-].c1cc(C[n+]2ccc(C3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(C4CCCCC4)cc3)c2)c1 |
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| InChI | InChI=1S/C36H42N2.2BrH/c1-3-11-31(12-4-1)33-17-21-37(22-18-33)27-29-9-7-15-35(25-29)36-16-8-10-30(26-36)28-38-23-19-34(20-24-38)32-13-5-2-6-14-32;;/h7-10,15-26,31-32H,1-6,11-14,27-28H2;2*1H/q+2;;/p-2 |
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| InChIKey | ZFSBWZMGISOEOY-UHFFFAOYSA-L |
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| XLogP | 2.13 |
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| TPSA | 7.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 662.55 |
| LogP ≤ 5 | 2.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (CID 52951935) is 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(C3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(C4CCCCC4)cc3)c2)c1.
What is the InChIKey of 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is ZFSBWZMGISOEOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H42N2.2BrH/c1-3-11-31(12-4-1)33-17-21-37(22-18-33)27-29-9-7-15-35(25-29)36-16-8-10-30(26-36)28-38-23-19-34(20-24-38)32-13-5-2-6-14-32;;/h7-10,15-26,31-32H,1-6,11-14,27-28H2;2*1H/q+2;;/p-2.
What are the key properties of 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?
4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 662.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 52951935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).