About [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium
[benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium (PubChem CID 118577897) has the molecular formula C18H29N6O3+
and a molecular weight of 377.47 g/mol. Its IUPAC name is [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium.
Molecular Properties
| Compound Name | [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium |
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| PubChem CID | 118577897 |
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| Molecular Formula | C18H29N6O3+ |
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| Molecular Weight | 377.47 g/mol |
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| Exact Mass | 377.23 |
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| IUPAC Name | [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium |
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| SMILES | CN(CCN(C)C(On1nnc2ccccc21)=[N+](C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C18H29N6O3/c1-18(2,3)26-17(25)23(7)13-12-22(6)16(21(4)5)27-24-15-11-9-8-10-14(15)19-20-24/h8-11H,12-13H2,1-7H3/q+1 |
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| InChIKey | IJMVGHONRDILJW-UHFFFAOYSA-N |
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| XLogP | 1.29 |
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| TPSA | 75.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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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 | 377.47 |
| LogP ≤ 5 | 1.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium?
The IUPAC name of [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium (CID 118577897) is [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium.
What is the SMILES notation for [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium?
The canonical SMILES for [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium is CN(CCN(C)C(On1nnc2ccccc21)=[N+](C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium?
The InChIKey is IJMVGHONRDILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N6O3/c1-18(2,3)26-17(25)23(7)13-12-22(6)16(21(4)5)27-24-15-11-9-8-10-14(15)19-20-24/h8-11H,12-13H2,1-7H3/q+1.
What are the key properties of [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium?
[benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium has a molecular weight of 377.47 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium is sourced from PubChem (CID 118577897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).