About N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide
N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide (PubChem CID 145078110) has the molecular formula C19H33N7O4
and a molecular weight of 423.52 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide.
Molecular Properties
| Compound Name | N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide |
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| PubChem CID | 145078110 |
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| Molecular Formula | C19H33N7O4 |
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| Molecular Weight | 423.52 g/mol |
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| Exact Mass | 423.26 |
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| IUPAC Name | N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide |
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| SMILES | N/N=C\N(N)c1ccc([N+](=O)[O-])c(NCCCCCCN2CCC(O)CC2CO)c1 |
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| InChI | InChI=1S/C19H33N7O4/c20-23-14-25(21)15-5-6-19(26(29)30)18(12-15)22-8-3-1-2-4-9-24-10-7-17(28)11-16(24)13-27/h5-6,12,14,16-17,22,27-28H,1-4,7-11,13,20-21H2/b23-14- |
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| InChIKey | FARSQJZVMNSOFI-UCQKPKSFSA-N |
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| XLogP | 0.97 |
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| TPSA | 166.51 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 423.52 |
| LogP ≤ 5 | 0.97 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide (CID 145078110) is N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide is N/N=C\N(N)c1ccc([N+](=O)[O-])c(NCCCCCCN2CCC(O)CC2CO)c1.
What is the InChIKey of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
The InChIKey is FARSQJZVMNSOFI-UCQKPKSFSA-N. The full InChI is InChI=1S/C19H33N7O4/c20-23-14-25(21)15-5-6-19(26(29)30)18(12-15)22-8-3-1-2-4-9-24-10-7-17(28)11-16(24)13-27/h5-6,12,14,16-17,22,27-28H,1-4,7-11,13,20-21H2/b23-14-.
What are the key properties of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide has a molecular weight of 423.52 g/mol, XLogP of 0.97, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide is sourced from PubChem (CID 145078110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).