About nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate
nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate (PubChem CID 170739594) has the molecular formula C44H77N3O4
and a molecular weight of 712.12 g/mol. Its IUPAC name is nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate.
Molecular Properties
| Compound Name | nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate |
|---|
| PubChem CID | 170739594 |
|---|
| Molecular Formula | C44H77N3O4 |
|---|
| Molecular Weight | 712.12 g/mol |
|---|
| Exact Mass | 711.59 |
|---|
| IUPAC Name | nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate |
|---|
| SMILES | CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOC(=O)CC12CCC3CC(CC(C3)C1)C2)CCCn1ccnc1 |
|---|
| InChI | InChI=1S/C44H77N3O4/c1-2-3-4-5-7-13-18-30-50-42(48)21-15-10-9-12-17-26-46(27-20-28-47-29-24-45-38-47)25-16-11-6-8-14-19-31-51-43(49)37-44-23-22-39-32-40(35-44)34-41(33-39)36-44/h24,29,38-41H,2-23,25-28,30-37H2,1H3 |
|---|
| InChIKey | SDPZJWUTDMHINA-UHFFFAOYSA-N |
|---|
| XLogP | 11.09 |
|---|
| TPSA | 73.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 31 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 712.12 |
| LogP ≤ 5 | 11.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate 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 nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?
The IUPAC name of nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate (CID 170739594) is nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?
The canonical SMILES for nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOC(=O)CC12CCC3CC(CC(C3)C1)C2)CCCn1ccnc1.
What is the InChIKey of nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?
The InChIKey is SDPZJWUTDMHINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77N3O4/c1-2-3-4-5-7-13-18-30-50-42(48)21-15-10-9-12-17-26-46(27-20-28-47-29-24-45-38-47)25-16-11-6-8-14-19-31-51-43(49)37-44-23-22-39-32-40(35-44)34-41(33-39)36-44/h24,29,38-41H,2-23,25-28,30-37H2,1H3.
What are the key properties of nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?
nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate has a molecular weight of 712.12 g/mol, XLogP of 11.09, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate is sourced from PubChem (CID 170739594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).