About N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine (PubChem CID 46183974) has the molecular formula C50H110N7O3P
and a molecular weight of 888.45 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine |
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| PubChem CID | 46183974 |
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| Molecular Formula | C50H110N7O3P |
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| Molecular Weight | 888.45 g/mol |
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| Exact Mass | 887.84 |
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| IUPAC Name | N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine |
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| SMILES | CCCCCCCCCCCCCCCCCCCOP(=O)(NCCNCCNCCNCCNCCNCCN)OCCCCCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C50H110N7O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-59-61(58,57-48-47-56-46-45-55-44-43-54-42-41-53-40-39-52-38-37-51)60-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-56H,3-51H2,1-2H3,(H,57,58) |
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| InChIKey | WEELHIFZBRRPFF-UHFFFAOYSA-N |
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| XLogP | 11.93 |
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| TPSA | 133.73 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 56 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 888.45 |
| LogP ≤ 5 | 11.93 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine (CID 46183974) is N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine is CCCCCCCCCCCCCCCCCCCOP(=O)(NCCNCCNCCNCCNCCNCCN)OCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
The InChIKey is WEELHIFZBRRPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H110N7O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-59-61(58,57-48-47-56-46-45-55-44-43-54-42-41-53-40-39-52-38-37-51)60-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-56H,3-51H2,1-2H3,(H,57,58).
What are the key properties of N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine?
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine has a molecular weight of 888.45 g/mol, XLogP of 11.93, 56 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 46183974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).