About [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 87583908) has the molecular formula C34H44N3O8S2+
and a molecular weight of 686.87 g/mol. Its IUPAC name is [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium.
Molecular Properties
| Compound Name | [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium |
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| PubChem CID | 87583908 |
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| Molecular Formula | C34H44N3O8S2+ |
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| Molecular Weight | 686.87 g/mol |
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| Exact Mass | 686.26 |
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| IUPAC Name | [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium |
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| SMILES | CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)OC)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 |
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| InChI | InChI=1S/C34H43N3O8S2/c1-6-36(7-2)24-14-17-27-30(21-24)45-31-22-25(37(8-3)9-4)15-18-28(31)34(27)29-19-16-26(23-32(29)47(41,42)43)46(39,40)35-20-12-10-11-13-33(38)44-5/h14-19,21-23,35H,6-13,20H2,1-5H3/p+1 |
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| InChIKey | HJQHFAFTSWXQRO-UHFFFAOYSA-O |
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| XLogP | 5.12 |
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| TPSA | 146.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 686.87 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium (CID 87583908) is [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)OC)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is HJQHFAFTSWXQRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H43N3O8S2/c1-6-36(7-2)24-14-17-27-30(21-24)45-31-22-25(37(8-3)9-4)15-18-28(31)34(27)29-19-16-26(23-32(29)47(41,42)43)46(39,40)35-20-12-10-11-13-33(38)44-5/h14-19,21-23,35H,6-13,20H2,1-5H3/p+1.
What are the key properties of [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 686.87 g/mol, XLogP of 5.12, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 87583908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).