About N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine
N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine (PubChem CID 24997081) has the molecular formula C45H95N5
and a molecular weight of 706.29 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine.
Molecular Properties
| Compound Name | N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine |
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| PubChem CID | 24997081 |
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| Molecular Formula | C45H95N5 |
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| Molecular Weight | 706.29 g/mol |
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| Exact Mass | 705.76 |
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| IUPAC Name | N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine |
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| SMILES | CCCCCCCCCCCCCCC/C=C(/CCCCCCCCCCCCCC)CNCCCNCCCNCCCCNCCCN |
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| InChI | InChI=1S/C45H95N5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35-45(34-27-25-23-21-19-16-14-12-10-8-6-4-2)44-50-43-33-42-49-41-32-40-48-38-30-29-37-47-39-31-36-46/h35,47-50H,3-34,36-44,46H2,1-2H3/b45-35- |
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| InChIKey | NZOIUPUVXIHZOM-VKWCIQKDSA-N |
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| XLogP | 11.75 |
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| TPSA | 74.14 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 45 |
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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 | 706.29 |
| LogP ≤ 5 | 11.75 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine (CID 24997081) is N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine is CCCCCCCCCCCCCCC/C=C(/CCCCCCCCCCCCCC)CNCCCNCCCNCCCCNCCCN.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine?
The InChIKey is NZOIUPUVXIHZOM-VKWCIQKDSA-N. The full InChI is InChI=1S/C45H95N5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35-45(34-27-25-23-21-19-16-14-12-10-8-6-4-2)44-50-43-33-42-49-41-32-40-48-38-30-29-37-47-39-31-36-46/h35,47-50H,3-34,36-44,46H2,1-2H3/b45-35-.
What are the key properties of N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine has a molecular weight of 706.29 g/mol, XLogP of 11.75, 45 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine is sourced from PubChem (CID 24997081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).