About 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (PubChem CID 11262832) has the molecular formula C44H36Br2N4
and a molecular weight of 780.61 g/mol. Its IUPAC name is 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide |
|---|
| PubChem CID | 11262832 |
|---|
| Molecular Formula | C44H36Br2N4 |
|---|
| Molecular Weight | 780.61 g/mol |
|---|
| Exact Mass | 778.13 |
|---|
| IUPAC Name | 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide |
|---|
| SMILES | [Br-].[Br-].c1ccc(Nc2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C44H34N4.2BrH/c1-3-11-37(12-4-1)45-41-27-29-47(43-17-9-7-15-39(41)43)31-33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-48-30-28-42(40-16-8-10-18-44(40)48)46-38-13-5-2-6-14-38;;/h1-30H,31-32H2;2*1H |
|---|
| InChIKey | GDTKHIAKNQZUFS-UHFFFAOYSA-N |
|---|
| XLogP | 3.83 |
|---|
| TPSA | 31.82 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 780.61 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide 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-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (CID 11262832) is 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is [Br-].[Br-].c1ccc(Nc2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
The InChIKey is GDTKHIAKNQZUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4.2BrH/c1-3-11-37(12-4-1)45-41-27-29-47(43-17-9-7-15-39(41)43)31-33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-48-30-28-42(40-16-8-10-18-44(40)48)46-38-13-5-2-6-14-38;;/h1-30H,31-32H2;2*1H.
What are the key properties of 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?
1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide has a molecular weight of 780.61 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11262832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).