About [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide (PubChem CID 10055147) has the molecular formula C33H44INO5
and a molecular weight of 661.62 g/mol. Its IUPAC name is [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide.
Molecular Properties
| Compound Name | [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide |
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| PubChem CID | 10055147 |
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| Molecular Formula | C33H44INO5 |
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| Molecular Weight | 661.62 g/mol |
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| Exact Mass | 661.23 |
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| IUPAC Name | [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide |
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| SMILES | C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.[I-] |
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| InChI | InChI=1S/C33H43NO5.HI/c1-34(2,3)32(25-27-15-17-29(35)18-16-27)33(36)38-24-12-7-5-4-6-11-23-37-30-19-21-31(22-20-30)39-26-28-13-9-8-10-14-28;/h8-10,13-22,32H,4-7,11-12,23-26H2,1-3H3;1H/t32-;/m0./s1 |
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| InChIKey | NOXMGLBURYBJQN-UCRKPPETSA-N |
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| XLogP | 3.56 |
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| TPSA | 64.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 661.62 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
The IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide (CID 10055147) is [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide is C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.[I-].
What is the InChIKey of [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
The InChIKey is NOXMGLBURYBJQN-UCRKPPETSA-N. The full InChI is InChI=1S/C33H43NO5.HI/c1-34(2,3)32(25-27-15-17-29(35)18-16-27)33(36)38-24-12-7-5-4-6-11-23-37-30-19-21-31(22-20-30)39-26-28-13-9-8-10-14-28;/h8-10,13-22,32H,4-7,11-12,23-26H2,1-3H3;1H/t32-;/m0./s1.
What are the key properties of [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide has a molecular weight of 661.62 g/mol, XLogP of 3.56, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 10055147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).