About 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione
2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 10056916) has the molecular formula C56H110N16O2
and a molecular weight of 1039.61 g/mol. Its IUPAC name is 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione |
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| PubChem CID | 10056916 |
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| Molecular Formula | C56H110N16O2 |
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| Molecular Weight | 1039.61 g/mol |
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| Exact Mass | 1038.90 |
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| IUPAC Name | 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione |
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| SMILES | NCCCN(CCCN)CCCN(CCCN(CCCN)CCCN)CCCN(CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCN1C(=O)c2cccc3cccc(c23)C1=O |
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| InChI | InChI=1S/C56H110N16O2/c57-21-3-29-65(30-4-22-58)37-11-41-69(42-12-38-66(31-5-23-59)32-6-24-60)45-15-47-71(49-50-72-55(73)52-19-1-17-51-18-2-20-53(54(51)52)56(72)74)48-16-46-70(43-13-39-67(33-7-25-61)34-8-26-62)44-14-40-68(35-9-27-63)36-10-28-64/h1-2,17-20H,3-16,21-50,57-64H2 |
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| InChIKey | PDXNLBPPVPKRTH-UHFFFAOYSA-N |
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| XLogP | 1.68 |
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| TPSA | 268.22 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 51 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1039.61 |
| LogP ≤ 5 | 1.68 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Analyze 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 10056916) is 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione is NCCCN(CCCN)CCCN(CCCN(CCCN)CCCN)CCCN(CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is PDXNLBPPVPKRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110N16O2/c57-21-3-29-65(30-4-22-58)37-11-41-69(42-12-38-66(31-5-23-59)32-6-24-60)45-15-47-71(49-50-72-55(73)52-19-1-17-51-18-2-20-53(54(51)52)56(72)74)48-16-46-70(43-13-39-67(33-7-25-61)34-8-26-62)44-14-40-68(35-9-27-63)36-10-28-64/h1-2,17-20H,3-16,21-50,57-64H2.
What are the key properties of 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1039.61 g/mol, XLogP of 1.68, 51 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 10056916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).