About N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide
N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide (PubChem CID 138612871) has the molecular formula C44H87N5O
and a molecular weight of 702.21 g/mol. Its IUPAC name is N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide.
Molecular Properties
| Compound Name | N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide |
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| PubChem CID | 138612871 |
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| Molecular Formula | C44H87N5O |
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| Molecular Weight | 702.21 g/mol |
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| Exact Mass | 701.69 |
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| IUPAC Name | N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide |
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| SMILES | C=C(CCCCCCCCCCCCCCC)NCCCCCCCCC(=C)N(C)CCCCCCCCC(=O)NCCCCC(N)C(=C)N |
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| InChI | InChI=1S/C44H87N5O/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-33-40(2)47-37-30-24-19-17-22-27-34-41(3)49(5)39-32-25-20-18-23-28-36-44(50)48-38-31-29-35-43(46)42(4)45/h43,47H,2-4,6-39,45-46H2,1,5H3,(H,48,50) |
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| InChIKey | UKUUJMUXYFNCHN-UHFFFAOYSA-N |
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| XLogP | 11.56 |
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| TPSA | 96.41 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 40 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 702.21 |
| LogP ≤ 5 | 11.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide?
The IUPAC name of N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide (CID 138612871) is N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide.
What is the SMILES notation for N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide?
The canonical SMILES for N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide is C=C(CCCCCCCCCCCCCCC)NCCCCCCCCC(=C)N(C)CCCCCCCCC(=O)NCCCCC(N)C(=C)N.
What is the InChIKey of N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide?
The InChIKey is UKUUJMUXYFNCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N5O/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-33-40(2)47-37-30-24-19-17-22-27-34-41(3)49(5)39-32-25-20-18-23-28-36-44(50)48-38-31-29-35-43(46)42(4)45/h43,47H,2-4,6-39,45-46H2,1,5H3,(H,48,50).
What are the key properties of N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide?
N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide has a molecular weight of 702.21 g/mol, XLogP of 11.56, 40 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-diaminohept-6-enyl)-9-[10-(heptadec-1-en-2-ylamino)dec-1-en-2-yl-methylamino]nonanamide is sourced from PubChem (CID 138612871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).