About (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
(E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride (PubChem CID 19916971) has the molecular formula C27H36ClNOS
and a molecular weight of 458.11 g/mol. Its IUPAC name is (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride.
Molecular Properties
| Compound Name | (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride |
|---|
| PubChem CID | 19916971 |
|---|
| Molecular Formula | C27H36ClNOS |
|---|
| Molecular Weight | 458.11 g/mol |
|---|
| Exact Mass | 457.22 |
|---|
| IUPAC Name | (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride |
|---|
| SMILES | CCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COC/C=C/c2ccsc2)c1.Cl |
|---|
| InChI | InChI=1S/C27H35NOS.ClH/c1-5-16-28(17-8-6-7-15-27(2,3)4)21-25-11-9-12-26(20-25)22-29-18-10-13-24-14-19-30-23-24;/h6,8-14,19-20,23H,5,16-18,21-22H2,1-4H3;1H/b8-6+,13-10+; |
|---|
| InChIKey | IAIKBIFQJJXDPF-PFILFEQJSA-N |
|---|
| XLogP | 7.22 |
|---|
| TPSA | 12.47 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 458.11 |
| LogP ≤ 5 | 7.22 |
| 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'} |
|---|
Analyze (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The IUPAC name of (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride (CID 19916971) is (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride.
What is the SMILES notation for (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The canonical SMILES for (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride is CCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COC/C=C/c2ccsc2)c1.Cl.
What is the InChIKey of (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The InChIKey is IAIKBIFQJJXDPF-PFILFEQJSA-N. The full InChI is InChI=1S/C27H35NOS.ClH/c1-5-16-28(17-8-6-7-15-27(2,3)4)21-25-11-9-12-26(20-25)22-29-18-10-13-24-14-19-30-23-24;/h6,8-14,19-20,23H,5,16-18,21-22H2,1-4H3;1H/b8-6+,13-10+;.
What are the key properties of (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
(E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride has a molecular weight of 458.11 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride is sourced from PubChem (CID 19916971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).