About (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
(E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 10027508) has the molecular formula C28H39NOSSi
and a molecular weight of 465.78 g/mol. Its IUPAC name is (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine.
Molecular Properties
| Compound Name | (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine |
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| PubChem CID | 10027508 |
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| Molecular Formula | C28H39NOSSi |
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| Molecular Weight | 465.78 g/mol |
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| Exact Mass | 465.25 |
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| IUPAC Name | (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine |
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| SMILES | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(SC)cc2)c1 |
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| InChI | InChI=1S/C28H39NOSSi/c1-8-29(20-11-9-10-19-28(2,3)4)22-24-13-12-14-25(21-24)30-23-32(6,7)27-17-15-26(31-5)16-18-27/h9,11-18,21H,8,20,22-23H2,1-7H3/b11-9+ |
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| InChIKey | ISGVEFUTMFMHQY-PKNBQFBNSA-N |
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| XLogP | 6.37 |
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| TPSA | 12.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 465.78 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine (CID 10027508) is (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(SC)cc2)c1.
What is the InChIKey of (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
The InChIKey is ISGVEFUTMFMHQY-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H39NOSSi/c1-8-29(20-11-9-10-19-28(2,3)4)22-24-13-12-14-25(21-24)30-23-32(6,7)27-17-15-26(31-5)16-18-27/h9,11-18,21H,8,20,22-23H2,1-7H3/b11-9+.
What are the key properties of (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?
(E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 465.78 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[[dimethyl-(4-methylsulfanylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 10027508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).