About CID 87064859
CID 87064859 (PubChem CID 87064859) has the molecular formula C20H31NSiTi
and a molecular weight of 361.43 g/mol.
Molecular Properties
| Compound Name | CID 87064859 |
|---|
| PubChem CID | 87064859 |
|---|
| Molecular Formula | C20H31NSiTi |
|---|
| Molecular Weight | 361.43 g/mol |
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| Exact Mass | 361.17 |
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| IUPAC Name | — |
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| SMILES | C=CC=C.CC(C)(C)[NH-].Cc1cc2ccccc2[cH-]1.[CH3-].[CH3-].[Si].[Ti+4] |
|---|
| InChI | InChI=1S/C10H9.C4H10N.C4H6.2CH3.Si.Ti/c1-8-6-9-4-2-3-5-10(9)7-8;1-4(2,3)5;1-3-4-2;;;;/h2-7H,1H3;5H,1-3H3;3-4H,1-2H2;2*1H3;;/q2*-1;;2*-1;;+4 |
|---|
| InChIKey | RLHLRYFVUXIIMV-UHFFFAOYSA-N |
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| XLogP | 6.58 |
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| 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 | 23 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 361.43 |
| LogP ≤ 5 | 6.58 |
| 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 87064859?
The IUPAC name of CID 87064859 (CID 87064859) is not available.
What is the SMILES notation for CID 87064859?
The canonical SMILES for CID 87064859 is C=CC=C.CC(C)(C)[NH-].Cc1cc2ccccc2[cH-]1.[CH3-].[CH3-].[Si].[Ti+4].
What is the InChIKey of CID 87064859?
The InChIKey is RLHLRYFVUXIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9.C4H10N.C4H6.2CH3.Si.Ti/c1-8-6-9-4-2-3-5-10(9)7-8;1-4(2,3)5;1-3-4-2;;;;/h2-7H,1H3;5H,1-3H3;3-4H,1-2H2;2*1H3;;/q2*-1;;2*-1;;+4.
What are the key properties of CID 87064859?
CID 87064859 has a molecular weight of 361.43 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87064859 is sourced from PubChem (CID 87064859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).