About CID 158584528
CID 158584528 (PubChem CID 158584528) has the molecular formula C14H30F2K2N4O3S2
and a molecular weight of 482.75 g/mol.
Molecular Properties
| Compound Name | CID 158584528 |
|---|
| PubChem CID | 158584528 |
|---|
| Molecular Formula | C14H30F2K2N4O3S2 |
|---|
| Molecular Weight | 482.75 g/mol |
|---|
| Exact Mass | 482.10 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CCCC1N[C@H]([C-]=O)CS1.CCCC=O.NF.NF.N[C@H]([C-]=O)CS.[K+].[K+] |
|---|
| InChI | InChI=1S/C7H12NOS.C4H8O.C3H6NOS.2FH2N.2K/c1-2-3-7-8-6(4-9)5-10-7;1-2-3-4-5;4-3(1-5)2-6;2*1-2;;/h6-8H,2-3,5H2,1H3;4H,2-3H2,1H3;3,6H,2,4H2;2*2H2;;/q-1;;-1;;;2*+1/t6-,7?;;3-;;;;/m1.1..../s1 |
|---|
| InChIKey | UGKYVLSKDVECJF-PACKPRIKSA-N |
|---|
| XLogP | -5.07 |
|---|
| TPSA | 141.30 Ų |
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| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 482.75 |
| LogP ≤ 5 | -5.07 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158584528?
The IUPAC name of CID 158584528 (CID 158584528) is not available.
What is the SMILES notation for CID 158584528?
The canonical SMILES for CID 158584528 is CCCC1N[C@H]([C-]=O)CS1.CCCC=O.NF.NF.N[C@H]([C-]=O)CS.[K+].[K+].
What is the InChIKey of CID 158584528?
The InChIKey is UGKYVLSKDVECJF-PACKPRIKSA-N. The full InChI is InChI=1S/C7H12NOS.C4H8O.C3H6NOS.2FH2N.2K/c1-2-3-7-8-6(4-9)5-10-7;1-2-3-4-5;4-3(1-5)2-6;2*1-2;;/h6-8H,2-3,5H2,1H3;4H,2-3H2,1H3;3,6H,2,4H2;2*2H2;;/q-1;;-1;;;2*+1/t6-,7?;;3-;;;;/m1.1..../s1.
What are the key properties of CID 158584528?
CID 158584528 has a molecular weight of 482.75 g/mol, XLogP of -5.07, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158584528 is sourced from PubChem (CID 158584528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).