About 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium
4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium (PubChem CID 11216550) has the molecular formula C44H48N4+2
and a molecular weight of 632.90 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium.
Molecular Properties
| Compound Name | 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium |
|---|
| PubChem CID | 11216550 |
|---|
| Molecular Formula | C44H48N4+2 |
|---|
| Molecular Weight | 632.90 g/mol |
|---|
| Exact Mass | 632.39 |
|---|
| IUPAC Name | 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium |
|---|
| SMILES | c1cc(C[n+]2ccc(N3CCCCCC3)c3ccccc32)cc(-c2cccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)c2)c1 |
|---|
| InChI | InChI=1S/C44H48N4/c1-2-10-26-45(25-9-1)43-23-29-47(41-21-7-5-19-39(41)43)33-35-15-13-17-37(31-35)38-18-14-16-36(32-38)34-48-30-24-44(40-20-6-8-22-42(40)48)46-27-11-3-4-12-28-46/h5-8,13-24,29-32H,1-4,9-12,25-28,33-34H2/q+2 |
|---|
| InChIKey | XNWPYRWKWSSSNV-UHFFFAOYSA-N |
|---|
| XLogP | 9.09 |
|---|
| TPSA | 14.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 632.90 |
| LogP ≤ 5 | 9.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-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 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium?
The IUPAC name of 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium (CID 11216550) is 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium.
What is the SMILES notation for 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium?
The canonical SMILES for 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium is c1cc(C[n+]2ccc(N3CCCCCC3)c3ccccc32)cc(-c2cccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)c2)c1.
What is the InChIKey of 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium?
The InChIKey is XNWPYRWKWSSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4/c1-2-10-26-45(25-9-1)43-23-29-47(41-21-7-5-19-39(41)43)33-35-15-13-17-37(31-35)38-18-14-16-36(32-38)34-48-30-24-44(40-20-6-8-22-42(40)48)46-27-11-3-4-12-28-46/h5-8,13-24,29-32H,1-4,9-12,25-28,33-34H2/q+2.
What are the key properties of 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium?
4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium has a molecular weight of 632.90 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium is sourced from PubChem (CID 11216550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).