About 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium dibromide
1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium dibromide (PubChem CID 162656453) has the molecular formula C40H48Br2N4
and a molecular weight of 744.66 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 dibromide.
Molecular Properties
| Compound Name | 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium dibromide |
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| PubChem CID | 162656453 |
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| Molecular Formula | C40H48Br2N4 |
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| Molecular Weight | 744.66 g/mol |
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| Exact Mass | 742.22 |
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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 dibromide |
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| SMILES | [Br-].[Br-].c1ccc2cc(C[n+]3ccn(CCCCCCCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 |
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| InChI | InChI=1S/C40H48N4.2BrH/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;2*1H/q+2;;/p-2 |
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| InChIKey | KOXCAIUMRPVBRO-UHFFFAOYSA-L |
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| XLogP | 2.88 |
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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 | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 744.66 |
| LogP ≤ 5 | 2.88 |
| 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 dibromide?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium dibromide (CID 162656453) is 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium dibromide.
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 dibromide?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium dibromide is [Br-].[Br-].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 dibromide?
The InChIKey is KOXCAIUMRPVBRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H48N4.2BrH/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;2*1H/q+2;;/p-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 dibromide?
1-(naphthalen-2-ylmethyl)-3-[12-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]dodecyl]imidazol-1-ium dibromide has a molecular weight of 744.66 g/mol, XLogP of 2.88, 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 dibromide is sourced from PubChem (CID 162656453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).