About N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide
N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide (PubChem CID 3025845) has the molecular formula C12H26N8O2
and a molecular weight of 314.39 g/mol. Its IUPAC name is N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide.
Molecular Properties
| Compound Name | N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide |
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| PubChem CID | 3025845 |
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| Molecular Formula | C12H26N8O2 |
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| Molecular Weight | 314.39 g/mol |
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| Exact Mass | 314.22 |
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| IUPAC Name | N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide |
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| SMILES | NC(N)=NCCCCNC(=O)C(=O)NCCCCN=C(N)N |
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| InChI | InChI=1S/C12H26N8O2/c13-11(14)19-7-3-1-5-17-9(21)10(22)18-6-2-4-8-20-12(15)16/h1-8H2,(H,17,21)(H,18,22)(H4,13,14,19)(H4,15,16,20) |
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| InChIKey | LJNNDZUYUVWDBY-UHFFFAOYSA-N |
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| XLogP | -2.67 |
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| TPSA | 187.00 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 314.39 |
| LogP ≤ 5 | -2.67 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide?
The IUPAC name of N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide (CID 3025845) is N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide.
What is the SMILES notation for N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide?
The canonical SMILES for N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide is NC(N)=NCCCCNC(=O)C(=O)NCCCCN=C(N)N.
What is the InChIKey of N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide?
The InChIKey is LJNNDZUYUVWDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N8O2/c13-11(14)19-7-3-1-5-17-9(21)10(22)18-6-2-4-8-20-12(15)16/h1-8H2,(H,17,21)(H,18,22)(H4,13,14,19)(H4,15,16,20).
What are the key properties of N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide?
N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide has a molecular weight of 314.39 g/mol, XLogP of -2.67, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(diaminomethylideneamino)butyl]oxamide is sourced from PubChem (CID 3025845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).