About CID 135048054
CID 135048054 (PubChem CID 135048054) has the molecular formula C23H30FeN2O2
and a molecular weight of 422.35 g/mol.
Molecular Properties
| Compound Name | CID 135048054 |
|---|
| PubChem CID | 135048054 |
|---|
| Molecular Formula | C23H30FeN2O2 |
|---|
| Molecular Weight | 422.35 g/mol |
|---|
| Exact Mass | 422.17 |
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| IUPAC Name | — |
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| SMILES | CC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.C[C]1[CH][CH][C](C2=N[C@@H](C(C)C)CO2)[CH]1.[Fe] |
|---|
| InChI | InChI=1S/C12H16NO.C11H14NO.Fe/c1-8(2)11-7-14-12(13-11)10-5-4-9(3)6-10;1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;/h4-6,8,11H,7H2,1-3H3;3-6,8,10H,7H2,1-2H3;/t11-;10-;/m11./s1 |
|---|
| InChIKey | VZYKUWPYWBMNKI-WXHZISBYSA-N |
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| XLogP | 4.08 |
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| TPSA | 43.18 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 422.35 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 135048054?
The IUPAC name of CID 135048054 (CID 135048054) is not available.
What is the SMILES notation for CID 135048054?
The canonical SMILES for CID 135048054 is CC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.C[C]1[CH][CH][C](C2=N[C@@H](C(C)C)CO2)[CH]1.[Fe].
What is the InChIKey of CID 135048054?
The InChIKey is VZYKUWPYWBMNKI-WXHZISBYSA-N. The full InChI is InChI=1S/C12H16NO.C11H14NO.Fe/c1-8(2)11-7-14-12(13-11)10-5-4-9(3)6-10;1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;/h4-6,8,11H,7H2,1-3H3;3-6,8,10H,7H2,1-2H3;/t11-;10-;/m11./s1.
What are the key properties of CID 135048054?
CID 135048054 has a molecular weight of 422.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135048054 is sourced from PubChem (CID 135048054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).