About decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide (PubChem CID 70091154) has the molecular formula C34H53N3O5S2
and a molecular weight of 647.95 g/mol. Its IUPAC name is decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide.
Molecular Properties
| Compound Name | decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide |
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| PubChem CID | 70091154 |
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| Molecular Formula | C34H53N3O5S2 |
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| Molecular Weight | 647.95 g/mol |
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| Exact Mass | 647.34 |
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| IUPAC Name | decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide |
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| SMILES | CCCCCCCCCC(=O)O.CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 |
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| InChI | InChI=1S/C24H33N3O3S2.C10H20O2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28;1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3;2-9H2,1H3,(H,11,12) |
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| InChIKey | SAFJJQPTVPONBT-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 101.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.95 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
The IUPAC name of decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide (CID 70091154) is decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide.
What is the SMILES notation for decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
The canonical SMILES for decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide is CCCCCCCCCC(=O)O.CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2.
What is the InChIKey of decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
The InChIKey is SAFJJQPTVPONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S2.C10H20O2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28;1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3;2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide has a molecular weight of 647.95 g/mol, XLogP of 7.24, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide is sourced from PubChem (CID 70091154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).