About (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine
(2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine (PubChem CID 130255596) has the molecular formula C25H45N3
and a molecular weight of 387.66 g/mol. Its IUPAC name is (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine.
Molecular Properties
| Compound Name | (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine |
|---|
| PubChem CID | 130255596 |
|---|
| Molecular Formula | C25H45N3 |
|---|
| Molecular Weight | 387.66 g/mol |
|---|
| Exact Mass | 387.36 |
|---|
| IUPAC Name | (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine |
|---|
| SMILES | C=C/N=C/C=C(C)/C(CCC)=N/CC(CC)/C(=C/C)CN(C)C(C)CCCC |
|---|
| InChI | InChI=1S/C25H45N3/c1-9-14-16-22(7)28(8)20-24(12-4)23(11-3)19-27-25(15-10-2)21(6)17-18-26-13-5/h12-13,17-18,22-23H,5,9-11,14-16,19-20H2,1-4,6-8H3/b21-17+,24-12+,26-18+,27-25+ |
|---|
| InChIKey | HBOBRVKZLXFHOT-IOSBERRWSA-N |
|---|
| XLogP | 6.87 |
|---|
| TPSA | 27.96 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 387.66 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-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 (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine?
The IUPAC name of (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine (CID 130255596) is (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine.
What is the SMILES notation for (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine?
The canonical SMILES for (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine is C=C/N=C/C=C(C)/C(CCC)=N/CC(CC)/C(=C/C)CN(C)C(C)CCCC.
What is the InChIKey of (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine?
The InChIKey is HBOBRVKZLXFHOT-IOSBERRWSA-N. The full InChI is InChI=1S/C25H45N3/c1-9-14-16-22(7)28(8)20-24(12-4)23(11-3)19-27-25(15-10-2)21(6)17-18-26-13-5/h12-13,17-18,22-23H,5,9-11,14-16,19-20H2,1-4,6-8H3/b21-17+,24-12+,26-18+,27-25+.
What are the key properties of (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine?
(2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine has a molecular weight of 387.66 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine is sourced from PubChem (CID 130255596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).