About CID 134928832
CID 134928832 (PubChem CID 134928832) has the molecular formula C18H23Fe3NO9S
and a molecular weight of 596.98 g/mol.
Molecular Properties
| Compound Name | CID 134928832 |
|---|
| PubChem CID | 134928832 |
|---|
| Molecular Formula | C18H23Fe3NO9S |
|---|
| Molecular Weight | 596.98 g/mol |
|---|
| Exact Mass | 596.91 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC[N+](CC)(CC)CC.C[S-](=[Fe])=[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe] |
|---|
| InChI | InChI=1S/C8H20N.9CO.CH4S.3Fe/c1-5-9(6-2,7-3)8-4;10*1-2;;;/h5-8H2,1-4H3;;;;;;;;;;2H,1H3;;;/q+1;;;;;;;;;;;;;/p-1 |
|---|
| InChIKey | GXBDCLSSCQGOAZ-UHFFFAOYSA-M |
|---|
| XLogP | 1.70 |
|---|
| TPSA | 179.10 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 596.98 |
| LogP ≤ 5 | 1.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 134928832?
The IUPAC name of CID 134928832 (CID 134928832) is not available.
What is the SMILES notation for CID 134928832?
The canonical SMILES for CID 134928832 is CC[N+](CC)(CC)CC.C[S-](=[Fe])=[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of CID 134928832?
The InChIKey is GXBDCLSSCQGOAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.9CO.CH4S.3Fe/c1-5-9(6-2,7-3)8-4;10*1-2;;;/h5-8H2,1-4H3;;;;;;;;;;2H,1H3;;;/q+1;;;;;;;;;;;;;/p-1.
What are the key properties of CID 134928832?
CID 134928832 has a molecular weight of 596.98 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134928832 is sourced from PubChem (CID 134928832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).