About trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium (PubChem CID 102355418) has the molecular formula C56H66N2O2P2+4
and a molecular weight of 861.10 g/mol. Its IUPAC name is trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium.
Molecular Properties
| Compound Name | trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium |
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| PubChem CID | 102355418 |
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| Molecular Formula | C56H66N2O2P2+4 |
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| Molecular Weight | 861.10 g/mol |
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| Exact Mass | 860.46 |
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| IUPAC Name | trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium |
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| SMILES | C[N+](C)(C)CCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCC[N+](C)(C)C)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C56H66N2O2P2/c1-57(2,3)39-25-41-59-55-43-48(46-62(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54)56(60-42-26-40-58(4,5)6)44-47(55)45-61(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51/h7-24,27-38,43-44H,25-26,39-42,45-46H2,1-6H3/q+4 |
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| InChIKey | MUOOAYYIBSNYHV-UHFFFAOYSA-N |
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| XLogP | 9.62 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 861.10 |
| LogP ≤ 5 | 9.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
The IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium (CID 102355418) is trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
The canonical SMILES for trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium is C[N+](C)(C)CCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCC[N+](C)(C)C)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
The InChIKey is MUOOAYYIBSNYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N2O2P2/c1-57(2,3)39-25-41-59-55-43-48(46-62(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54)56(60-42-26-40-58(4,5)6)44-47(55)45-61(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51/h7-24,27-38,43-44H,25-26,39-42,45-46H2,1-6H3/q+4.
What are the key properties of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium has a molecular weight of 861.10 g/mol, XLogP of 9.62, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium is sourced from PubChem (CID 102355418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).