About 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate
6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate (PubChem CID 159778192) has the molecular formula C26H38N4O6
and a molecular weight of 502.61 g/mol. Its IUPAC name is 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate.
Molecular Properties
| Compound Name | 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate |
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| PubChem CID | 159778192 |
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| Molecular Formula | C26H38N4O6 |
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| Molecular Weight | 502.61 g/mol |
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| Exact Mass | 502.28 |
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| IUPAC Name | 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate |
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| SMILES | CN(/C=C1/OC(=O)C(CCCCCCN=C=O)C(=O)C1CCCCCCOC#N)CCCCOC#N |
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| InChI | InChI=1S/C26H38N4O6/c1-30(15-9-11-17-35-20-28)18-24-22(12-6-3-5-10-16-34-19-27)25(32)23(26(33)36-24)13-7-2-4-8-14-29-21-31/h18,22-23H,2-17H2,1H3/b24-18+ |
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| InChIKey | NHABKOCRTGUJRY-HKOYGPOVSA-N |
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| XLogP | 4.13 |
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| TPSA | 142.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.61 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate?
The IUPAC name of 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate (CID 159778192) is 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate.
What is the SMILES notation for 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate?
The canonical SMILES for 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate is CN(/C=C1/OC(=O)C(CCCCCCN=C=O)C(=O)C1CCCCCCOC#N)CCCCOC#N.
What is the InChIKey of 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate?
The InChIKey is NHABKOCRTGUJRY-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-30(15-9-11-17-35-20-28)18-24-22(12-6-3-5-10-16-34-19-27)25(32)23(26(33)36-24)13-7-2-4-8-14-29-21-31/h18,22-23H,2-17H2,1H3/b24-18+.
What are the key properties of 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate?
6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate has a molecular weight of 502.61 g/mol, XLogP of 4.13, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate is sourced from PubChem (CID 159778192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).