About 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 66777159) has the molecular formula C52H106N6O2
and a molecular weight of 847.46 g/mol. Its IUPAC name is 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
Molecular Properties
| Compound Name | 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol |
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| PubChem CID | 66777159 |
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| Molecular Formula | C52H106N6O2 |
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| Molecular Weight | 847.46 g/mol |
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| Exact Mass | 846.84 |
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| IUPAC Name | 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol |
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| SMILES | CCCCCCCCC=CCCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCCC=CCCCCCCCC)CC1 |
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| InChI | InChI=1S/C52H106N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-49(33-29-37-53)35-39-55-45-51(59)47-57-41-43-58(44-42-57)48-52(60)46-56-40-36-50(34-30-38-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52,55-56,59-60H,3-16,21-48,53-54H2,1-2H3 |
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| InChIKey | AWVLFNXUSPBXDE-UHFFFAOYSA-N |
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| XLogP | 10.51 |
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| TPSA | 123.04 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 46 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 847.46 |
| LogP ≤ 5 | 10.51 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 66777159) is 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is CCCCCCCCC=CCCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCCC=CCCCCCCCC)CC1.
What is the InChIKey of 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is AWVLFNXUSPBXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H106N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-49(33-29-37-53)35-39-55-45-51(59)47-57-41-43-58(44-42-57)48-52(60)46-56-40-36-50(34-30-38-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52,55-56,59-60H,3-16,21-48,53-54H2,1-2H3.
What are the key properties of 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 847.46 g/mol, XLogP of 10.51, 46 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopropyl)octadec-9-enylamino]-3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 66777159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).