About [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
[N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (PubChem CID 20650733) has the molecular formula C20H23F3N8O2S
and a molecular weight of 496.52 g/mol. Its IUPAC name is [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.
Molecular Properties
| Compound Name | [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite |
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| PubChem CID | 20650733 |
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| Molecular Formula | C20H23F3N8O2S |
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| Molecular Weight | 496.52 g/mol |
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| Exact Mass | 496.16 |
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| IUPAC Name | [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite |
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| SMILES | [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(CCCC)c1[N+]#[C-] |
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| InChI | InChI=1S/C20H23F3N8O2S/c1-6-9-12-31-18(25-5)17(24-4)26-20(31)28-27-15-11-10-14(30(7-2)8-3)13-16(15)29-34(32,33-23)19(21)22/h10-11,13,19H,6-9,12H2,1-3H3/b28-27+ |
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| InChIKey | CRMRMJVAELAMRR-BYYHNAKLSA-N |
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| XLogP | 7.18 |
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| TPSA | 93.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 496.52 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The IUPAC name of [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (CID 20650733) is [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.
What is the SMILES notation for [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The canonical SMILES for [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(CCCC)c1[N+]#[C-].
What is the InChIKey of [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The InChIKey is CRMRMJVAELAMRR-BYYHNAKLSA-N. The full InChI is InChI=1S/C20H23F3N8O2S/c1-6-9-12-31-18(25-5)17(24-4)26-20(31)28-27-15-11-10-14(30(7-2)8-3)13-16(15)29-34(32,33-23)19(21)22/h10-11,13,19H,6-9,12H2,1-3H3/b28-27+.
What are the key properties of [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
[N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite has a molecular weight of 496.52 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is sourced from PubChem (CID 20650733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).