About N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine
N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine (PubChem CID 170028528) has the molecular formula C52H107N3O2
and a molecular weight of 806.45 g/mol. Its IUPAC name is N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine.
Molecular Properties
| Compound Name | N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine |
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| PubChem CID | 170028528 |
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| Molecular Formula | C52H107N3O2 |
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| Molecular Weight | 806.45 g/mol |
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| Exact Mass | 805.84 |
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| IUPAC Name | N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine |
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| SMILES | CCCCCCCCC(CCCCCC)CCCCCCN(CCCCCCOC(CCCCCC)CCCCCCCC)CC(CN1CCN(C)CC1)OCC |
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| InChI | InChI=1S/C52H107N3O2/c1-7-12-16-20-22-29-37-50(36-28-18-14-9-3)38-30-24-25-33-41-54(48-52(56-11-5)49-55-45-43-53(6)44-46-55)42-34-26-27-35-47-57-51(39-31-19-15-10-4)40-32-23-21-17-13-8-2/h50-52H,7-49H2,1-6H3 |
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| InChIKey | YGRYBCMCXPFKBJ-UHFFFAOYSA-N |
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| XLogP | 14.90 |
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| TPSA | 28.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 45 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 806.45 |
| LogP ≤ 5 | 14.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine?
The IUPAC name of N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine (CID 170028528) is N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine.
What is the SMILES notation for N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine?
The canonical SMILES for N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine is CCCCCCCCC(CCCCCC)CCCCCCN(CCCCCCOC(CCCCCC)CCCCCCCC)CC(CN1CCN(C)CC1)OCC.
What is the InChIKey of N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine?
The InChIKey is YGRYBCMCXPFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H107N3O2/c1-7-12-16-20-22-29-37-50(36-28-18-14-9-3)38-30-24-25-33-41-54(48-52(56-11-5)49-55-45-43-53(6)44-46-55)42-34-26-27-35-47-57-51(39-31-19-15-10-4)40-32-23-21-17-13-8-2/h50-52H,7-49H2,1-6H3.
What are the key properties of N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine?
N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine has a molecular weight of 806.45 g/mol, XLogP of 14.90, 45 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-3-(4-methylpiperazin-1-yl)propyl]-7-hexyl-N-(6-pentadecan-7-yloxyhexyl)pentadecan-1-amine is sourced from PubChem (CID 170028528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).