About N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide
N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide (PubChem CID 19022044) has the molecular formula C38H54N6O5
and a molecular weight of 674.89 g/mol. Its IUPAC name is N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide.
Molecular Properties
| Compound Name | N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide |
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| PubChem CID | 19022044 |
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| Molecular Formula | C38H54N6O5 |
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| Molecular Weight | 674.89 g/mol |
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| Exact Mass | 674.42 |
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| IUPAC Name | N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide |
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| SMILES | CCCCCCCCCCCCCCCCCCC1CC(=O)N(NC(=O)C(=O)N(C)c2cc(C)cc(-n3nc4ccccc4n3)c2O)C1=O |
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| InChI | InChI=1S/C38H54N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-27-34(45)43(37(29)48)41-36(47)38(49)42(3)32-25-28(2)26-33(35(32)46)44-39-30-23-20-21-24-31(30)40-44/h20-21,23-26,29,46H,4-19,22,27H2,1-3H3,(H,41,47) |
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| InChIKey | VNQKSOPLSCDCSU-UHFFFAOYSA-N |
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| XLogP | 7.46 |
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| TPSA | 137.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 674.89 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide?
The IUPAC name of N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide (CID 19022044) is N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide.
What is the SMILES notation for N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide?
The canonical SMILES for N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide is CCCCCCCCCCCCCCCCCCC1CC(=O)N(NC(=O)C(=O)N(C)c2cc(C)cc(-n3nc4ccccc4n3)c2O)C1=O.
What is the InChIKey of N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide?
The InChIKey is VNQKSOPLSCDCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-27-34(45)43(37(29)48)41-36(47)38(49)42(3)32-25-28(2)26-33(35(32)46)44-39-30-23-20-21-24-31(30)40-44/h20-21,23-26,29,46H,4-19,22,27H2,1-3H3,(H,41,47).
What are the key properties of N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide?
N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide has a molecular weight of 674.89 g/mol, XLogP of 7.46, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N'-methyl-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)oxamide is sourced from PubChem (CID 19022044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).