About N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide
N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide (PubChem CID 88529570) has the molecular formula C53H108N6O2
and a molecular weight of 861.49 g/mol. Its IUPAC name is N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide.
Molecular Properties
| Compound Name | N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide |
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| PubChem CID | 88529570 |
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| Molecular Formula | C53H108N6O2 |
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| Molecular Weight | 861.49 g/mol |
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| Exact Mass | 860.85 |
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| IUPAC Name | N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide |
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| SMILES | C=C(CCN(CCCCNCCCNCCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC |
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| InChI | InChI=1S/C53H108N6O2/c1-5-8-11-14-17-20-23-26-29-32-44-56-51(4)39-49-59(50-40-53(61)58-46-34-31-28-25-22-19-16-13-10-7-3)48-36-35-41-54-42-37-43-55-47-38-52(60)57-45-33-30-27-24-21-18-15-12-9-6-2/h54-56H,4-50H2,1-3H3,(H,57,60)(H,58,61) |
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| InChIKey | VIVKIXRSQFJFGG-UHFFFAOYSA-N |
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| XLogP | 12.91 |
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| TPSA | 97.53 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 52 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 861.49 |
| LogP ≤ 5 | 12.91 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide?
The IUPAC name of N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide (CID 88529570) is N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide.
What is the SMILES notation for N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide?
The canonical SMILES for N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide is C=C(CCN(CCCCNCCCNCCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide?
The InChIKey is VIVKIXRSQFJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H108N6O2/c1-5-8-11-14-17-20-23-26-29-32-44-56-51(4)39-49-59(50-40-53(61)58-46-34-31-28-25-22-19-16-13-10-7-3)48-36-35-41-54-42-37-43-55-47-38-52(60)57-45-33-30-27-24-21-18-15-12-9-6-2/h54-56H,4-50H2,1-3H3,(H,57,60)(H,58,61).
What are the key properties of N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide?
N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide has a molecular weight of 861.49 g/mol, XLogP of 12.91, 52 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide is sourced from PubChem (CID 88529570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).