About 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium
1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium (PubChem CID 153452381) has the molecular formula C47H50N4O4+2
and a molecular weight of 734.94 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium.
Molecular Properties
| Compound Name | 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium |
|---|
| PubChem CID | 153452381 |
|---|
| Molecular Formula | C47H50N4O4+2 |
|---|
| Molecular Weight | 734.94 g/mol |
|---|
| Exact Mass | 734.38 |
|---|
| IUPAC Name | 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium |
|---|
| SMILES | CC(COCCOCCn1cc[n+](Cc2c3ccccc3cc3ccccc23)c1)OCCOCCn1cc[n+](Cc2c3ccccc3cc3ccccc23)c1 |
|---|
| InChI | InChI=1S/C47H50N4O4/c1-37(55-29-28-53-25-23-49-19-21-51(36-49)33-47-44-16-8-4-12-40(44)31-41-13-5-9-17-45(41)47)34-54-27-26-52-24-22-48-18-20-50(35-48)32-46-42-14-6-2-10-38(42)30-39-11-3-7-15-43(39)46/h2-21,30-31,35-37H,22-29,32-34H2,1H3/q+2 |
|---|
| InChIKey | WTGDQWRIVLMJGW-UHFFFAOYSA-N |
|---|
| XLogP | 7.73 |
|---|
| TPSA | 54.54 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 19 |
|---|
| Heavy Atoms | 55 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 734.94 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium 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-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium (CID 153452381) is 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium is CC(COCCOCCn1cc[n+](Cc2c3ccccc3cc3ccccc23)c1)OCCOCCn1cc[n+](Cc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium?
The InChIKey is WTGDQWRIVLMJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N4O4/c1-37(55-29-28-53-25-23-49-19-21-51(36-49)33-47-44-16-8-4-12-40(44)31-41-13-5-9-17-45(41)47)34-54-27-26-52-24-22-48-18-20-50(35-48)32-46-42-14-6-2-10-38(42)30-39-11-3-7-15-43(39)46/h2-21,30-31,35-37H,22-29,32-34H2,1H3/q+2.
What are the key properties of 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium?
1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium has a molecular weight of 734.94 g/mol, XLogP of 7.73, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-3-[2-[2-[1-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]propan-2-yloxy]ethoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 153452381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).