About 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide
1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide (PubChem CID 118599992) has the molecular formula C32H38I2N2O4S2
and a molecular weight of 832.61 g/mol. Its IUPAC name is 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide.
Molecular Properties
| Compound Name | 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide |
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| PubChem CID | 118599992 |
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| Molecular Formula | C32H38I2N2O4S2 |
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| Molecular Weight | 832.61 g/mol |
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| Exact Mass | 832.04 |
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| IUPAC Name | 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide |
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| SMILES | CCC[n+]1ccc(-c2cccc(S(=O)(=O)CCCCS(=O)(=O)c3cccc(-c4cc[n+](CCC)cc4)c3)c2)cc1.[I-].[I-] |
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| InChI | InChI=1S/C32H38N2O4S2.2HI/c1-3-17-33-19-13-27(14-20-33)29-9-7-11-31(25-29)39(35,36)23-5-6-24-40(37,38)32-12-8-10-30(26-32)28-15-21-34(18-4-2)22-16-28;;/h7-16,19-22,25-26H,3-6,17-18,23-24H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | PLDOXVXWCLUHBU-UHFFFAOYSA-L |
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| XLogP | -0.55 |
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| TPSA | 76.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 832.61 |
| LogP ≤ 5 | -0.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide?
The IUPAC name of 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide (CID 118599992) is 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide.
What is the SMILES notation for 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide?
The canonical SMILES for 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide is CCC[n+]1ccc(-c2cccc(S(=O)(=O)CCCCS(=O)(=O)c3cccc(-c4cc[n+](CCC)cc4)c3)c2)cc1.[I-].[I-].
What is the InChIKey of 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide?
The InChIKey is PLDOXVXWCLUHBU-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H38N2O4S2.2HI/c1-3-17-33-19-13-27(14-20-33)29-9-7-11-31(25-29)39(35,36)23-5-6-24-40(37,38)32-12-8-10-30(26-32)28-15-21-34(18-4-2)22-16-28;;/h7-16,19-22,25-26H,3-6,17-18,23-24H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide?
1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide has a molecular weight of 832.61 g/mol, XLogP of -0.55, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide is sourced from PubChem (CID 118599992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).