About iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)
iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 53314869) has the molecular formula C22H26F6FeN4O6S2
and a molecular weight of 676.44 g/mol. Its IUPAC name is iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate).
Molecular Properties
| Compound Name | iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) |
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| PubChem CID | 53314869 |
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| Molecular Formula | C22H26F6FeN4O6S2 |
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| Molecular Weight | 676.44 g/mol |
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| Exact Mass | 676.05 |
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| IUPAC Name | iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) |
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| SMILES | O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1 |
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| InChI | InChI=1S/C20H26N4.2CHF3O3S.Fe/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;2*2-1(3,4)8(5,6)7;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;2*(H,5,6,7);/q;;;+2/p-2/t19-,20-;;;/m0.../s1 |
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| InChIKey | RLOXOVZVDSWRJE-KEHAGZLWSA-L |
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| XLogP | 3.21 |
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| TPSA | 146.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 676.44 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) (CID 53314869) is iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1.
What is the InChIKey of iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is RLOXOVZVDSWRJE-KEHAGZLWSA-L. The full InChI is InChI=1S/C20H26N4.2CHF3O3S.Fe/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;2*2-1(3,4)8(5,6)7;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;2*(H,5,6,7);/q;;;+2/p-2/t19-,20-;;;/m0.../s1.
What are the key properties of iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 676.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 53314869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).