About trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide (PubChem CID 52942512) has the molecular formula C29H52IN3O4
and a molecular weight of 633.66 g/mol. Its IUPAC name is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide.
Molecular Properties
| Compound Name | trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide |
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| PubChem CID | 52942512 |
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| Molecular Formula | C29H52IN3O4 |
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| Molecular Weight | 633.66 g/mol |
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| Exact Mass | 633.30 |
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| IUPAC Name | trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide |
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| SMILES | CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-] |
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| InChI | InChI=1S/C29H51N3O4.HI/c1-8-9-10-11-12-13-14-18-21-26(30-28(34)36-29(2,3)4)27(33)31(22-23-32(5,6)7)35-24-25-19-16-15-17-20-25;/h15-17,19-20,26H,8-14,18,21-24H2,1-7H3;1H |
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| InChIKey | XCEVQZPHAUCDES-UHFFFAOYSA-N |
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| XLogP | 3.08 |
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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 | 17 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 633.66 |
| LogP ≤ 5 | 3.08 |
| 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]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide (CID 52942512) is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide is CCCCCCCCCCC(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]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The InChIKey is XCEVQZPHAUCDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O4.HI/c1-8-9-10-11-12-13-14-18-21-26(30-28(34)36-29(2,3)4)27(33)31(22-23-32(5,6)7)35-24-25-19-16-15-17-20-25;/h15-17,19-20,26H,8-14,18,21-24H2,1-7H3;1H.
What are the key properties of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide?
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide has a molecular weight of 633.66 g/mol, XLogP of 3.08, 17 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]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide is sourced from PubChem (CID 52942512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).