About N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine
N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine (PubChem CID 59936923) has the molecular formula C40H83N5
and a molecular weight of 634.14 g/mol. Its IUPAC name is N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine.
Molecular Properties
| Compound Name | N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine |
|---|
| PubChem CID | 59936923 |
|---|
| Molecular Formula | C40H83N5 |
|---|
| Molecular Weight | 634.14 g/mol |
|---|
| Exact Mass | 633.66 |
|---|
| IUPAC Name | N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine |
|---|
| SMILES | CCCCCCCC/C=C/CCCCCCCCNCNCNCNCNCCCCCCCC/C=C/CCCCCCCC |
|---|
| InChI | InChI=1S/C40H83N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-43-39-45-40-44-38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-45H,3-16,21-40H2,1-2H3/b19-17+,20-18+ |
|---|
| InChIKey | DKASRGYGUWEYEL-XPWSMXQVSA-N |
|---|
| XLogP | 10.84 |
|---|
| TPSA | 60.15 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 40 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 634.14 |
| LogP ≤ 5 | 10.84 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine 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 N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine?
The IUPAC name of N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine (CID 59936923) is N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine.
What is the SMILES notation for N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine?
The canonical SMILES for N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine is CCCCCCCC/C=C/CCCCCCCCNCNCNCNCNCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine?
The InChIKey is DKASRGYGUWEYEL-XPWSMXQVSA-N. The full InChI is InChI=1S/C40H83N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-43-39-45-40-44-38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-45H,3-16,21-40H2,1-2H3/b19-17+,20-18+.
What are the key properties of N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine?
N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine has a molecular weight of 634.14 g/mol, XLogP of 10.84, 40 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-octadec-9-enyl]-N'-[[[[[(E)-octadec-9-enyl]amino]methylamino]methylamino]methyl]methanediamine is sourced from PubChem (CID 59936923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).