About 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium
1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium (PubChem CID 126755065) has the molecular formula C34H50N4O2+2
and a molecular weight of 546.80 g/mol. Its IUPAC name is 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium.
Molecular Properties
| Compound Name | 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium |
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| PubChem CID | 126755065 |
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| Molecular Formula | C34H50N4O2+2 |
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| Molecular Weight | 546.80 g/mol |
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| Exact Mass | 546.39 |
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| IUPAC Name | 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium |
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| SMILES | CCCC[n+]1ccn(CCOCCCc2cccc3c(CCCOCCn4cc[n+](CCCC)c4)cccc23)c1 |
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| InChI | InChI=1S/C34H50N4O2/c1-3-5-17-35-19-21-37(29-35)23-27-39-25-9-13-31-11-7-16-34-32(12-8-15-33(31)34)14-10-26-40-28-24-38-22-20-36(30-38)18-6-4-2/h7-8,11-12,15-16,19-22,29-30H,3-6,9-10,13-14,17-18,23-28H2,1-2H3/q+2 |
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| InChIKey | QNSNOOBETHJADJ-UHFFFAOYSA-N |
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| XLogP | 5.92 |
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| TPSA | 36.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.80 |
| LogP ≤ 5 | 5.92 |
| 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_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium (CID 126755065) is 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium is CCCC[n+]1ccn(CCOCCCc2cccc3c(CCCOCCn4cc[n+](CCCC)c4)cccc23)c1.
What is the InChIKey of 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium?
The InChIKey is QNSNOOBETHJADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O2/c1-3-5-17-35-19-21-37(29-35)23-27-39-25-9-13-31-11-7-16-34-32(12-8-15-33(31)34)14-10-26-40-28-24-38-22-20-36(30-38)18-6-4-2/h7-8,11-12,15-16,19-22,29-30H,3-6,9-10,13-14,17-18,23-28H2,1-2H3/q+2.
What are the key properties of 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium?
1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium has a molecular weight of 546.80 g/mol, XLogP of 5.92, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[3-[5-[3-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]propyl]naphthalen-1-yl]propoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 126755065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).