About 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol
1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol (PubChem CID 170848791) has the molecular formula C21H48N4O6
and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol.
Molecular Properties
| Compound Name | 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol |
|---|
| PubChem CID | 170848791 |
|---|
| Molecular Formula | C21H48N4O6 |
|---|
| Molecular Weight | 452.64 g/mol |
|---|
| Exact Mass | 452.36 |
|---|
| IUPAC Name | 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol |
|---|
| SMILES | CC(O)CN(CC(C)O)CN(CC(C)O)CN(CC(C)O)CN(CC(C)O)CC(C)O |
|---|
| InChI | InChI=1S/C21H48N4O6/c1-16(26)7-22(8-17(2)27)13-24(11-20(5)30)15-25(12-21(6)31)14-23(9-18(3)28)10-19(4)29/h16-21,26-31H,7-15H2,1-6H3 |
|---|
| InChIKey | PEMCTKZAQUQPTF-UHFFFAOYSA-N |
|---|
| XLogP | -1.65 |
|---|
| TPSA | 134.34 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 18 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 452.64 |
| LogP ≤ 5 | -1.65 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol 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-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol?
The IUPAC name of 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol (CID 170848791) is 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol.
What is the SMILES notation for 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol?
The canonical SMILES for 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol is CC(O)CN(CC(C)O)CN(CC(C)O)CN(CC(C)O)CN(CC(C)O)CC(C)O.
What is the InChIKey of 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol?
The InChIKey is PEMCTKZAQUQPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H48N4O6/c1-16(26)7-22(8-17(2)27)13-24(11-20(5)30)15-25(12-21(6)31)14-23(9-18(3)28)10-19(4)29/h16-21,26-31H,7-15H2,1-6H3.
What are the key properties of 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol?
1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol has a molecular weight of 452.64 g/mol, XLogP of -1.65, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[[bis(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]methyl-(2-hydroxypropyl)amino]propan-2-ol is sourced from PubChem (CID 170848791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).