About (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine
(E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine (PubChem CID 89196269) has the molecular formula C17H27N4S2+
and a molecular weight of 351.57 g/mol. Its IUPAC name is (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine.
Molecular Properties
| Compound Name | (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine |
|---|
| PubChem CID | 89196269 |
|---|
| Molecular Formula | C17H27N4S2+ |
|---|
| Molecular Weight | 351.57 g/mol |
|---|
| Exact Mass | 351.17 |
|---|
| IUPAC Name | (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine |
|---|
| SMILES | [H]/N=C/c1cc[n+](CCSSCC/N=C/C=C(\CC)CNC)cc1 |
|---|
| InChI | InChI=1S/C17H27N4S2/c1-3-16(15-19-2)4-7-20-8-12-22-23-13-11-21-9-5-17(14-18)6-10-21/h4-7,9-10,14,18-19H,3,8,11-13,15H2,1-2H3/q+1/b16-4+,18-14+,20-7+ |
|---|
| InChIKey | STMGOZYEMDWYLO-FHECXHBMSA-N |
|---|
| XLogP | 2.98 |
|---|
| TPSA | 52.12 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 23 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 351.57 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine 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)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine?
The IUPAC name of (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine (CID 89196269) is (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine?
The canonical SMILES for (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine is [H]/N=C/c1cc[n+](CCSSCC/N=C/C=C(\CC)CNC)cc1.
What is the InChIKey of (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine?
The InChIKey is STMGOZYEMDWYLO-FHECXHBMSA-N. The full InChI is InChI=1S/C17H27N4S2/c1-3-16(15-19-2)4-7-20-8-12-22-23-13-11-21-9-5-17(14-18)6-10-21/h4-7,9-10,14,18-19H,3,8,11-13,15H2,1-2H3/q+1/b16-4+,18-14+,20-7+.
What are the key properties of (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine?
(E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine has a molecular weight of 351.57 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine is sourced from PubChem (CID 89196269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).