About 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium
1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium (PubChem CID 155814813) has the molecular formula C40H48N4+2
and a molecular weight of 584.85 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium.
Molecular Properties
| Compound Name | 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium |
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| PubChem CID | 155814813 |
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| Molecular Formula | C40H48N4+2 |
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| Molecular Weight | 584.85 g/mol |
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| Exact Mass | 584.39 |
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| IUPAC Name | 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium |
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| SMILES | c1ccc2cc(C[n+]3ccn(CCCCCCCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 |
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| InChI | InChI=1S/C40H48N4/c1(3-5-7-13-23-41-25-27-43(33-41)31-35-19-21-37-15-9-11-17-39(37)29-35)2-4-6-8-14-24-42-26-28-44(34-42)32-36-20-22-38-16-10-12-18-40(38)30-36/h9-12,15-22,25-30,33-34H,1-8,13-14,23-24,31-32H2/q+2 |
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| InChIKey | QVMPADBJEJCVPR-UHFFFAOYSA-N |
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| XLogP | 8.87 |
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| TPSA | 17.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.85 |
| LogP ≤ 5 | 8.87 |
| 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': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium (CID 155814813) is 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium is c1ccc2cc(C[n+]3ccn(CCCCCCCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium?
The InChIKey is QVMPADBJEJCVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4/c1(3-5-7-13-23-41-25-27-43(33-41)31-35-19-21-37-15-9-11-17-39(37)29-35)2-4-6-8-14-24-42-26-28-44(34-42)32-36-20-22-38-16-10-12-18-40(38)30-36/h9-12,15-22,25-30,33-34H,1-8,13-14,23-24,31-32H2/q+2.
What are the key properties of 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium?
1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium has a molecular weight of 584.85 g/mol, XLogP of 8.87, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium is sourced from PubChem (CID 155814813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).