About (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
(E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 10343384) has the molecular formula C29H37NOSi
and a molecular weight of 443.71 g/mol. Its IUPAC name is (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine.
Molecular Properties
| Compound Name | (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine |
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| PubChem CID | 10343384 |
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| Molecular Formula | C29H37NOSi |
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| Molecular Weight | 443.71 g/mol |
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| Exact Mass | 443.26 |
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| IUPAC Name | (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine |
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| SMILES | C#Cc1ccc([Si](C)(C)COc2cccc(CN(CC)C/C=C/C#CC(C)(C)C)c2)cc1 |
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| InChI | InChI=1S/C29H37NOSi/c1-8-25-16-18-28(19-17-25)32(6,7)24-31-27-15-13-14-26(22-27)23-30(9-2)21-12-10-11-20-29(3,4)5/h1,10,12-19,22H,9,21,23-24H2,2-7H3/b12-10+ |
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| InChIKey | KMORJEVUOMOPHK-ZRDIBKRKSA-N |
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| XLogP | 5.63 |
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| TPSA | 12.47 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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 443.71 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine (CID 10343384) is (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine is C#Cc1ccc([Si](C)(C)COc2cccc(CN(CC)C/C=C/C#CC(C)(C)C)c2)cc1.
What is the InChIKey of (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The InChIKey is KMORJEVUOMOPHK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H37NOSi/c1-8-25-16-18-28(19-17-25)32(6,7)24-31-27-15-13-14-26(22-27)23-30(9-2)21-12-10-11-20-29(3,4)5/h1,10,12-19,22H,9,21,23-24H2,2-7H3/b12-10+.
What are the key properties of (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
(E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 443.71 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[[3-[[(4-ethynylphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 10343384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).