About (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine
(E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 19917170) has the molecular formula C26H33NS2
and a molecular weight of 423.69 g/mol. Its IUPAC name is (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine.
Molecular Properties
| Compound Name | (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine |
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| PubChem CID | 19917170 |
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| Molecular Formula | C26H33NS2 |
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| Molecular Weight | 423.69 g/mol |
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| Exact Mass | 423.21 |
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| IUPAC Name | (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine |
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| SMILES | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(CSC/C=C/c2ccsc2)c1 |
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| InChI | InChI=1S/C26H33NS2/c1-5-27(16-8-6-7-15-26(2,3)4)20-24-11-9-12-25(19-24)22-28-17-10-13-23-14-18-29-21-23/h6,8-14,18-19,21H,5,16-17,20,22H2,1-4H3/b8-6+,13-10+ |
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| InChIKey | DRWIJQSSHVZFFR-YXBXOZLWSA-N |
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| XLogP | 7.12 |
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| TPSA | 3.24 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 | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 423.69 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 19917170) is (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(CSC/C=C/c2ccsc2)c1.
What is the InChIKey of (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The InChIKey is DRWIJQSSHVZFFR-YXBXOZLWSA-N. The full InChI is InChI=1S/C26H33NS2/c1-5-27(16-8-6-7-15-26(2,3)4)20-24-11-9-12-25(19-24)22-28-17-10-13-23-14-18-29-21-23/h6,8-14,18-19,21H,5,16-17,20,22H2,1-4H3/b8-6+,13-10+.
What are the key properties of (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
(E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 423.69 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19917170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).