About 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol)
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) (PubChem CID 159947023) has the molecular formula C53H116N6O13
and a molecular weight of 1045.54 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol).
Molecular Properties
| Compound Name | 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) |
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| PubChem CID | 159947023 |
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| Molecular Formula | C53H116N6O13 |
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| Molecular Weight | 1045.54 g/mol |
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| Exact Mass | 1044.86 |
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| IUPAC Name | 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) |
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| SMILES | CCC(C)CN(CCO)CCO.CCC(C)CN(CCO)CCO.CCC(C)CN(CCO)CCO.COCC(C)CN(CCO)CCO.OCCN(CCO)CC1C2C=CC(C2)C1CN(CCO)CCO |
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| InChI | InChI=1S/C17H32N2O4.C9H21NO3.3C9H21NO2/c20-7-3-18(4-8-21)12-16-14-1-2-15(11-14)17(16)13-19(5-9-22)6-10-23;1-9(8-13-2)7-10(3-5-11)4-6-12;3*1-3-9(2)8-10(4-6-11)5-7-12/h1-2,14-17,20-23H,3-13H2;9,11-12H,3-8H2,1-2H3;3*9,11-12H,3-8H2,1-2H3 |
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| InChIKey | OBPUUYRMZPDZGE-UHFFFAOYSA-N |
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| XLogP | -0.49 |
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| TPSA | 271.43 Ų |
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| H-Bond Donors | 12 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 41 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1045.54 |
| LogP ≤ 5 | -0.49 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol)?
The IUPAC name of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) (CID 159947023) is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol).
What is the SMILES notation for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol)?
The canonical SMILES for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) is CCC(C)CN(CCO)CCO.CCC(C)CN(CCO)CCO.CCC(C)CN(CCO)CCO.COCC(C)CN(CCO)CCO.OCCN(CCO)CC1C2C=CC(C2)C1CN(CCO)CCO.
What is the InChIKey of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol)?
The InChIKey is OBPUUYRMZPDZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4.C9H21NO3.3C9H21NO2/c20-7-3-18(4-8-21)12-16-14-1-2-15(11-14)17(16)13-19(5-9-22)6-10-23;1-9(8-13-2)7-10(3-5-11)4-6-12;3*1-3-9(2)8-10(4-6-11)5-7-12/h1-2,14-17,20-23H,3-13H2;9,11-12H,3-8H2,1-2H3;3*9,11-12H,3-8H2,1-2H3.
What are the key properties of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol)?
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) has a molecular weight of 1045.54 g/mol, XLogP of -0.49, 41 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol) is sourced from PubChem (CID 159947023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).