About (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide
(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide (PubChem CID 56841257) has the molecular formula C44H87N5O2
and a molecular weight of 718.21 g/mol. Its IUPAC name is (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide.
Molecular Properties
| Compound Name | (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide |
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| PubChem CID | 56841257 |
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| Molecular Formula | C44H87N5O2 |
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| Molecular Weight | 718.21 g/mol |
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| Exact Mass | 717.69 |
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| IUPAC Name | (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC |
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| InChI | InChI=1S/C44H87N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51)/b19-17-,20-18- |
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| InChIKey | KYVMYYMBMFHFLN-CLFAGFIQSA-N |
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| XLogP | 10.06 |
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| TPSA | 94.29 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 42 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 718.21 |
| LogP ≤ 5 | 10.06 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide (CID 56841257) is (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
The InChIKey is KYVMYYMBMFHFLN-CLFAGFIQSA-N. The full InChI is InChI=1S/C44H87N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51)/b19-17-,20-18-.
What are the key properties of (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide?
(Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide has a molecular weight of 718.21 g/mol, XLogP of 10.06, 42 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadec-9-enamide is sourced from PubChem (CID 56841257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).