About 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90227913) has the molecular formula C26H35BrFNO3PS+
and a molecular weight of 571.51 g/mol. Its IUPAC name is 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
Molecular Properties
| Compound Name | 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium |
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| PubChem CID | 90227913 |
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| Molecular Formula | C26H35BrFNO3PS+ |
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| Molecular Weight | 571.51 g/mol |
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| Exact Mass | 570.12 |
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| IUPAC Name | 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium |
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| SMILES | O=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)c(Br)c1 |
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| InChI | InChI=1S/C26H34BrFNO3PS/c27-23-19-21(20-29-16-8-17-32-33(30)31)11-12-25(23)34-18-7-6-15-26(13-4-1-5-14-26)22-9-2-3-10-24(22)28/h2-3,9-12,19,29H,1,4-8,13-18,20H2/p+1 |
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| InChIKey | FIAPDYPJYVPCFS-UHFFFAOYSA-O |
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| XLogP | 7.90 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.51 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90227913) is 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is FIAPDYPJYVPCFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34BrFNO3PS/c27-23-19-21(20-29-16-8-17-32-33(30)31)11-12-25(23)34-18-7-6-15-26(13-4-1-5-14-26)22-9-2-3-10-24(22)28/h2-3,9-12,19,29H,1,4-8,13-18,20H2/p+1.
What are the key properties of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 571.51 g/mol, XLogP of 7.90, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90227913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).