About 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium
1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium (PubChem CID 11542460) has the molecular formula C36H40N4O3+2
and a molecular weight of 576.74 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium.
Molecular Properties
| Compound Name | 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium |
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| PubChem CID | 11542460 |
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| Molecular Formula | C36H40N4O3+2 |
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| Molecular Weight | 576.74 g/mol |
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| Exact Mass | 576.31 |
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| IUPAC Name | 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium |
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| SMILES | c1ccc2c(C[n+]3ccn(CCOCCOCCOCCn4cc[n+](Cc5cccc6ccccc56)c4)c3)cccc2c1 |
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| InChI | InChI=1S/C36H40N4O3/c1-3-13-35-31(7-1)9-5-11-33(35)27-39-17-15-37(29-39)19-21-41-23-25-43-26-24-42-22-20-38-16-18-40(30-38)28-34-12-6-10-32-8-2-4-14-36(32)34/h1-18,29-30H,19-28H2/q+2 |
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| InChIKey | DUEWEUAKNZJQFL-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 45.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.74 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium (CID 11542460) is 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium is c1ccc2c(C[n+]3ccn(CCOCCOCCOCCn4cc[n+](Cc5cccc6ccccc56)c4)c3)cccc2c1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?
The InChIKey is DUEWEUAKNZJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O3/c1-3-13-35-31(7-1)9-5-11-33(35)27-39-17-15-37(29-39)19-21-41-23-25-43-26-24-42-22-20-38-16-18-40(30-38)28-34-12-6-10-32-8-2-4-14-36(32)34/h1-18,29-30H,19-28H2/q+2.
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?
1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium has a molecular weight of 576.74 g/mol, XLogP of 5.02, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 11542460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).