About (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid
(4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid (PubChem CID 6022497) has the molecular formula C32H46FN3O5S2
and a molecular weight of 635.87 g/mol. Its IUPAC name is (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid.
Molecular Properties
| Compound Name | (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid |
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| PubChem CID | 6022497 |
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| Molecular Formula | C32H46FN3O5S2 |
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| Molecular Weight | 635.87 g/mol |
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| Exact Mass | 635.29 |
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| IUPAC Name | (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid |
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| SMILES | CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccccc2F)n(C)c2ccc(S(=O)(=O)O)cc12 |
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| InChI | InChI=1S/C32H46FN3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-42(37,38)35-34-30-25-32(27-19-16-17-20-29(27)33)36(2)31-22-21-26(24-28(30)31)43(39,40)41/h16-17,19-22,24-25,35H,3-15,18,23H2,1-2H3,(H,39,40,41)/b34-30- |
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| InChIKey | VIEDASWZGROVRI-BVNFUTIRSA-N |
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| XLogP | 7.45 |
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| TPSA | 117.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.87 |
| LogP ≤ 5 | 7.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
The IUPAC name of (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid (CID 6022497) is (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid.
What is the SMILES notation for (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
The canonical SMILES for (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid is CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccccc2F)n(C)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
The InChIKey is VIEDASWZGROVRI-BVNFUTIRSA-N. The full InChI is InChI=1S/C32H46FN3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-42(37,38)35-34-30-25-32(27-19-16-17-20-29(27)33)36(2)31-22-21-26(24-28(30)31)43(39,40)41/h16-17,19-22,24-25,35H,3-15,18,23H2,1-2H3,(H,39,40,41)/b34-30-.
What are the key properties of (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
(4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid has a molecular weight of 635.87 g/mol, XLogP of 7.45, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid is sourced from PubChem (CID 6022497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).