About 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 170438813) has the molecular formula C33H40N2O7S
and a molecular weight of 608.76 g/mol. Its IUPAC name is 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate.
Molecular Properties
| Compound Name | 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate |
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| PubChem CID | 170438813 |
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| Molecular Formula | C33H40N2O7S |
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| Molecular Weight | 608.76 g/mol |
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| Exact Mass | 608.26 |
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| IUPAC Name | 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate |
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| SMILES | C[N+](C)(CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CCCS(=O)(=O)[O-] |
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| InChI | InChI=1S/C33H40N2O7S/c1-35(2,21-12-22-43(38,39)40)20-11-10-19-31(32(36)41-23-25-13-4-3-5-14-25)34-33(37)42-24-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h3-9,13-18,30-31H,10-12,19-24H2,1-2H3,(H-,34,37,38,39,40) |
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| InChIKey | XWDPHNBRWAKMJZ-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 121.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 608.76 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate (CID 170438813) is 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is XWDPHNBRWAKMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O7S/c1-35(2,21-12-22-43(38,39)40)20-11-10-19-31(32(36)41-23-25-13-4-3-5-14-25)34-33(37)42-24-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h3-9,13-18,30-31H,10-12,19-24H2,1-2H3,(H-,34,37,38,39,40).
What are the key properties of 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 608.76 g/mol, XLogP of 4.82, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 170438813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).