About N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine
N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine (PubChem CID 78136047) has the molecular formula C63H124N4
and a molecular weight of 937.71 g/mol. Its IUPAC name is N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine.
Molecular Properties
| Compound Name | N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine |
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| PubChem CID | 78136047 |
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| Molecular Formula | C63H124N4 |
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| Molecular Weight | 937.71 g/mol |
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| Exact Mass | 936.98 |
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| IUPAC Name | N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine |
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| SMILES | CCCCCCCCC=CCCCCCCCCN(C)CCN1CCN(CCN(CCCCCCCCC=CCCCCCCCC)CCCCCCCCC=CCCCCCCCC)CC1 |
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| InChI | InChI=1S/C63H124N4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64(4)56-57-66-60-62-67(63-61-66)59-58-65(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h26-31H,5-25,32-63H2,1-4H3 |
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| InChIKey | MBLHWJYUPNUNRL-UHFFFAOYSA-N |
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| XLogP | 18.95 |
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| TPSA | 12.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 54 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 937.71 |
| LogP ≤ 5 | 18.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine?
The IUPAC name of N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine (CID 78136047) is N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine.
What is the SMILES notation for N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine?
The canonical SMILES for N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine is CCCCCCCCC=CCCCCCCCCN(C)CCN1CCN(CCN(CCCCCCCCC=CCCCCCCCC)CCCCCCCCC=CCCCCCCCC)CC1.
What is the InChIKey of N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine?
The InChIKey is MBLHWJYUPNUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H124N4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64(4)56-57-66-60-62-67(63-61-66)59-58-65(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h26-31H,5-25,32-63H2,1-4H3.
What are the key properties of N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine?
N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine has a molecular weight of 937.71 g/mol, XLogP of 18.95, 54 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[bis(octadec-9-enyl)amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadec-9-en-1-amine is sourced from PubChem (CID 78136047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).