About 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride
4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride (PubChem CID 46227052) has the molecular formula C40H54Cl2N2
and a molecular weight of 633.79 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride.
Molecular Properties
| Compound Name | 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride |
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| PubChem CID | 46227052 |
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| Molecular Formula | C40H54Cl2N2 |
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| Molecular Weight | 633.79 g/mol |
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| Exact Mass | 632.37 |
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| IUPAC Name | 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride |
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| SMILES | [Cl-].[Cl-].c1ccc(CCCc2cc[n+](CCCCCCCCCCCC[n+]3ccc(CCCc4ccccc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C40H54N2.2ClH/c1(3-5-7-15-31-41-33-27-39(28-34-41)25-17-23-37-19-11-9-12-20-37)2-4-6-8-16-32-42-35-29-40(30-36-42)26-18-24-38-21-13-10-14-22-38;;/h9-14,19-22,27-30,33-36H,1-8,15-18,23-26,31-32H2;2*1H/q+2;;/p-2 |
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| InChIKey | MGUHTZAOYDDCSS-UHFFFAOYSA-L |
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| XLogP | 3.22 |
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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 | 21 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 633.79 |
| LogP ≤ 5 | 3.22 |
| 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 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride?
The IUPAC name of 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride (CID 46227052) is 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride.
What is the SMILES notation for 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride?
The canonical SMILES for 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride is [Cl-].[Cl-].c1ccc(CCCc2cc[n+](CCCCCCCCCCCC[n+]3ccc(CCCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride?
The InChIKey is MGUHTZAOYDDCSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H54N2.2ClH/c1(3-5-7-15-31-41-33-27-39(28-34-41)25-17-23-37-19-11-9-12-20-37)2-4-6-8-16-32-42-35-29-40(30-36-42)26-18-24-38-21-13-10-14-22-38;;/h9-14,19-22,27-30,33-36H,1-8,15-18,23-26,31-32H2;2*1H/q+2;;/p-2.
What are the key properties of 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride?
4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride has a molecular weight of 633.79 g/mol, XLogP of 3.22, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride is sourced from PubChem (CID 46227052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).