About trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium
trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium (PubChem CID 140580929) has the molecular formula C39H61N3O5+2
and a molecular weight of 651.93 g/mol. Its IUPAC name is trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium.
Molecular Properties
| Compound Name | trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium |
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| PubChem CID | 140580929 |
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| Molecular Formula | C39H61N3O5+2 |
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| Molecular Weight | 651.93 g/mol |
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| Exact Mass | 651.46 |
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| IUPAC Name | trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium |
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| SMILES | Cc1cccc(N(CC(OCCOCCOCC[N+](C)(C)C)c2ccccc2)CC(OCCOCC[N+](C)(C)C)c2ccccc2)c1 |
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| InChI | InChI=1S/C39H61N3O5/c1-34-15-14-20-37(31-34)40(32-38(35-16-10-8-11-17-35)46-29-27-44-24-22-42(5,6)7)33-39(36-18-12-9-13-19-36)47-30-28-45-26-25-43-23-21-41(2,3)4/h8-20,31,38-39H,21-30,32-33H2,1-7H3/q+2 |
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| InChIKey | XWKRXAJSCYNALY-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 49.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 651.93 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium (CID 140580929) is trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium is Cc1cccc(N(CC(OCCOCCOCC[N+](C)(C)C)c2ccccc2)CC(OCCOCC[N+](C)(C)C)c2ccccc2)c1.
What is the InChIKey of trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
The InChIKey is XWKRXAJSCYNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N3O5/c1-34-15-14-20-37(31-34)40(32-38(35-16-10-8-11-17-35)46-29-27-44-24-22-42(5,6)7)33-39(36-18-12-9-13-19-36)47-30-28-45-26-25-43-23-21-41(2,3)4/h8-20,31,38-39H,21-30,32-33H2,1-7H3/q+2.
What are the key properties of trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium has a molecular weight of 651.93 g/mol, XLogP of 5.78, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 140580929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).