About CID 157318392
CID 157318392 (PubChem CID 157318392) has the molecular formula C15H34B3N2O2+2
and a molecular weight of 306.88 g/mol.
Molecular Properties
| Compound Name | CID 157318392 |
|---|
| PubChem CID | 157318392 |
|---|
| Molecular Formula | C15H34B3N2O2+2 |
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| Molecular Weight | 306.88 g/mol |
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| Exact Mass | 307.29 |
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| IUPAC Name | — |
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| SMILES | C.[B][B][N+](C)(C)COC(=C)CC.[B][N+](C)(C)COC(=C)CC |
|---|
| InChI | InChI=1S/C7H15B2NO.C7H15BNO.CH4/c1-5-7(2)11-6-10(3,4)9-8;1-5-7(2)10-6-9(3,4)8;/h2,5-6H2,1,3-4H3;2,5-6H2,1,3-4H3;1H4/q2*+1; |
|---|
| InChIKey | TXOYCOMAHIJLOT-UHFFFAOYSA-N |
|---|
| XLogP | 2.34 |
|---|
| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 306.88 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157318392?
The IUPAC name of CID 157318392 (CID 157318392) is not available.
What is the SMILES notation for CID 157318392?
The canonical SMILES for CID 157318392 is C.[B][B][N+](C)(C)COC(=C)CC.[B][N+](C)(C)COC(=C)CC.
What is the InChIKey of CID 157318392?
The InChIKey is TXOYCOMAHIJLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15B2NO.C7H15BNO.CH4/c1-5-7(2)11-6-10(3,4)9-8;1-5-7(2)10-6-9(3,4)8;/h2,5-6H2,1,3-4H3;2,5-6H2,1,3-4H3;1H4/q2*+1;.
What are the key properties of CID 157318392?
CID 157318392 has a molecular weight of 306.88 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318392 is sourced from PubChem (CID 157318392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).