About trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium
trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium (PubChem CID 166589948) has the molecular formula C57H106N4O4+4
and a molecular weight of 911.50 g/mol. Its IUPAC name is trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium.
Molecular Properties
| Compound Name | trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium |
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| PubChem CID | 166589948 |
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| Molecular Formula | C57H106N4O4+4 |
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| Molecular Weight | 911.50 g/mol |
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| Exact Mass | 910.82 |
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| IUPAC Name | trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium |
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| SMILES | C[N+](C)(C)CCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCC[N+](C)(C)C)cc(OCCCCCCC[N+](C)(C)C)c2)cc(OCCCCCCCC[N+](C)(C)C)c1 |
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| InChI | InChI=1S/C57H106N4O4/c1-58(2,3)38-28-20-13-16-24-32-42-62-54-46-52(47-55(50-54)63-43-33-25-17-14-21-29-39-59(4,5)6)36-37-53-48-56(64-44-34-26-18-15-22-30-40-60(7,8)9)51-57(49-53)65-45-35-27-19-23-31-41-61(10,11)12/h36-37,46-51H,13-35,38-45H2,1-12H3/q+4/b37-36+ |
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| InChIKey | WQNWZUJXNUPHCE-BSRQYYOTSA-N |
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| XLogP | 13.17 |
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| TPSA | 36.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 41 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 911.50 |
| LogP ≤ 5 | 13.17 |
| 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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Analyze trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium?
The IUPAC name of trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium (CID 166589948) is trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium.
What is the SMILES notation for trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium?
The canonical SMILES for trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium is C[N+](C)(C)CCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCC[N+](C)(C)C)cc(OCCCCCCC[N+](C)(C)C)c2)cc(OCCCCCCCC[N+](C)(C)C)c1.
What is the InChIKey of trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium?
The InChIKey is WQNWZUJXNUPHCE-BSRQYYOTSA-N. The full InChI is InChI=1S/C57H106N4O4/c1-58(2,3)38-28-20-13-16-24-32-42-62-54-46-52(47-55(50-54)63-43-33-25-17-14-21-29-39-59(4,5)6)36-37-53-48-56(64-44-34-26-18-15-22-30-40-60(7,8)9)51-57(49-53)65-45-35-27-19-23-31-41-61(10,11)12/h36-37,46-51H,13-35,38-45H2,1-12H3/q+4/b37-36+.
What are the key properties of trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium?
trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium has a molecular weight of 911.50 g/mol, XLogP of 13.17, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium is sourced from PubChem (CID 166589948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).