About trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide (PubChem CID 52945252) has the molecular formula C33H60IN3O4
and a molecular weight of 689.76 g/mol. Its IUPAC name is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide.
Molecular Properties
| Compound Name | trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide |
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| PubChem CID | 52945252 |
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| Molecular Formula | C33H60IN3O4 |
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| Molecular Weight | 689.76 g/mol |
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| Exact Mass | 689.36 |
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| IUPAC Name | trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide |
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| SMILES | CCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-] |
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| InChI | InChI=1S/C33H59N3O4.HI/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-30(34-32(38)40-33(2,3)4)31(37)35(26-27-36(5,6)7)39-28-29-23-20-19-21-24-29;/h19-21,23-24,30H,8-18,22,25-28H2,1-7H3;1H |
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| InChIKey | DJLBOEGGWJWDNW-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 67.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 689.76 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide (CID 52945252) is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide is CCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-].
What is the InChIKey of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The InChIKey is DJLBOEGGWJWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O4.HI/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-30(34-32(38)40-33(2,3)4)31(37)35(26-27-36(5,6)7)39-28-29-23-20-19-21-24-29;/h19-21,23-24,30H,8-18,22,25-28H2,1-7H3;1H.
What are the key properties of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide has a molecular weight of 689.76 g/mol, XLogP of 4.64, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide is sourced from PubChem (CID 52945252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).