About 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane
1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 162650088) has the molecular formula C40H82N4+4
and a molecular weight of 619.12 g/mol. Its IUPAC name is 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane.
Molecular Properties
| Compound Name | 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane |
|---|
| PubChem CID | 162650088 |
|---|
| Molecular Formula | C40H82N4+4 |
|---|
| Molecular Weight | 619.12 g/mol |
|---|
| Exact Mass | 618.65 |
|---|
| IUPAC Name | 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane |
|---|
| SMILES | CCCCCCCCCCCC[N+]12CC[N+](CCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 |
|---|
| InChI | InChI=1S/C40H82N4/c1-3-5-7-9-11-13-15-17-19-21-25-41-29-35-43(36-30-41,37-31-41)27-23-24-28-44-38-32-42(33-39-44,34-40-44)26-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3/q+4 |
|---|
| InChIKey | IGMLOQMNNHVWCA-UHFFFAOYSA-N |
|---|
| XLogP | 8.93 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 27 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 619.12 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane 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 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 162650088) is 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCCCCC[N+]12CC[N+](CCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is IGMLOQMNNHVWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82N4/c1-3-5-7-9-11-13-15-17-19-21-25-41-29-35-43(36-30-41,37-31-41)27-23-24-28-44-38-32-42(33-39-44,34-40-44)26-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3/q+4.
What are the key properties of 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 619.12 g/mol, XLogP of 8.93, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 162650088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).