About [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate (PubChem CID 172737748) has the molecular formula C38H52NO7PS
and a molecular weight of 697.88 g/mol. Its IUPAC name is [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate.
Molecular Properties
| Compound Name | [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate |
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| PubChem CID | 172737748 |
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| Molecular Formula | C38H52NO7PS |
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| Molecular Weight | 697.88 g/mol |
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| Exact Mass | 697.32 |
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| IUPAC Name | [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate |
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| SMILES | CCCCCCCCCCCCCOc1ccc2ccc(OCC(COP(=O)([O-])Oc3cccc(C[n+]4ccsc4)c3)OCC)cc2c1 |
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| InChI | InChI=1S/C38H52NO7PS/c1-3-5-6-7-8-9-10-11-12-13-14-23-43-35-20-18-33-19-21-36(27-34(33)26-35)44-29-38(42-4-2)30-45-47(40,41)46-37-17-15-16-32(25-37)28-39-22-24-48-31-39/h15-22,24-27,31,38H,3-14,23,28-30H2,1-2H3 |
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| InChIKey | IREALGVFJCEXKC-UHFFFAOYSA-N |
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| XLogP | 9.27 |
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| TPSA | 90.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 697.88 |
| LogP ≤ 5 | 9.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
The IUPAC name of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate (CID 172737748) is [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate.
What is the SMILES notation for [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
The canonical SMILES for [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate is CCCCCCCCCCCCCOc1ccc2ccc(OCC(COP(=O)([O-])Oc3cccc(C[n+]4ccsc4)c3)OCC)cc2c1.
What is the InChIKey of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
The InChIKey is IREALGVFJCEXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52NO7PS/c1-3-5-6-7-8-9-10-11-12-13-14-23-43-35-20-18-33-19-21-36(27-34(33)26-35)44-29-38(42-4-2)30-45-47(40,41)46-37-17-15-16-32(25-37)28-39-22-24-48-31-39/h15-22,24-27,31,38H,3-14,23,28-30H2,1-2H3.
What are the key properties of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate has a molecular weight of 697.88 g/mol, XLogP of 9.27, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate is sourced from PubChem (CID 172737748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).