About CID 87064824
CID 87064824 (PubChem CID 87064824) has the molecular formula C21H33NSiTi
and a molecular weight of 375.46 g/mol.
Molecular Properties
| Compound Name | CID 87064824 |
|---|
| PubChem CID | 87064824 |
|---|
| Molecular Formula | C21H33NSiTi |
|---|
| Molecular Weight | 375.46 g/mol |
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| Exact Mass | 375.19 |
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| IUPAC Name | — |
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| SMILES | C=CC=C.CC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4] |
|---|
| InChI | InChI=1S/C11H11.C4H10N.C4H6.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-4(2,3)5;1-3-4-2;;;;/h3-7H,1-2H3;5H,1-3H3;3-4H,1-2H2;2*1H3;;/q2*-1;;2*-1;;+4 |
|---|
| InChIKey | ISRFHJASTNDQKJ-UHFFFAOYSA-N |
|---|
| XLogP | 6.89 |
|---|
| TPSA | 23.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 375.46 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 87064824?
The IUPAC name of CID 87064824 (CID 87064824) is not available.
What is the SMILES notation for CID 87064824?
The canonical SMILES for CID 87064824 is C=CC=C.CC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4].
What is the InChIKey of CID 87064824?
The InChIKey is ISRFHJASTNDQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11.C4H10N.C4H6.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-4(2,3)5;1-3-4-2;;;;/h3-7H,1-2H3;5H,1-3H3;3-4H,1-2H2;2*1H3;;/q2*-1;;2*-1;;+4.
What are the key properties of CID 87064824?
CID 87064824 has a molecular weight of 375.46 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87064824 is sourced from PubChem (CID 87064824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).