About CID 42622868
CID 42622868 (PubChem CID 42622868) has the molecular formula C28H32N4O2S4Sn+4
and a molecular weight of 703.57 g/mol.
Molecular Properties
| Compound Name | CID 42622868 |
|---|
| PubChem CID | 42622868 |
|---|
| Molecular Formula | C28H32N4O2S4Sn+4 |
|---|
| Molecular Weight | 703.57 g/mol |
|---|
| Exact Mass | 704.04 |
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| IUPAC Name | — |
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| SMILES | [CH3+].[CH3+].[SH2+]/C(=N\N=C/c1ccco1)SCc1ccccc1.[SH2+]/C(=N\N=C/c1ccco1)SCc1ccccc1.[Sn] |
|---|
| InChI | InChI=1S/2C13H12N2OS2.2CH3.Sn/c2*17-13(15-14-9-12-7-4-8-16-12)18-10-11-5-2-1-3-6-11;;;/h2*1-9H,10H2,(H,15,17);2*1H3;/q;;2*+1;/p+2/b2*14-9-;;; |
|---|
| InChIKey | ZSUREZLNDOOGGT-FCLRIJKTSA-P |
|---|
| XLogP | 6.35 |
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| TPSA | 75.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 703.57 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 42622868?
The IUPAC name of CID 42622868 (CID 42622868) is not available.
What is the SMILES notation for CID 42622868?
The canonical SMILES for CID 42622868 is [CH3+].[CH3+].[SH2+]/C(=N\N=C/c1ccco1)SCc1ccccc1.[SH2+]/C(=N\N=C/c1ccco1)SCc1ccccc1.[Sn].
What is the InChIKey of CID 42622868?
The InChIKey is ZSUREZLNDOOGGT-FCLRIJKTSA-P. The full InChI is InChI=1S/2C13H12N2OS2.2CH3.Sn/c2*17-13(15-14-9-12-7-4-8-16-12)18-10-11-5-2-1-3-6-11;;;/h2*1-9H,10H2,(H,15,17);2*1H3;/q;;2*+1;/p+2/b2*14-9-;;;.
What are the key properties of CID 42622868?
CID 42622868 has a molecular weight of 703.57 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42622868 is sourced from PubChem (CID 42622868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).