About 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 88536004) has the molecular formula C33H77N5O12Si2
and a molecular weight of 792.17 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
Molecular Properties
| Compound Name | 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol |
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| PubChem CID | 88536004 |
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| Molecular Formula | C33H77N5O12Si2 |
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| Molecular Weight | 792.17 g/mol |
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| Exact Mass | 791.51 |
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| IUPAC Name | 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol |
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| SMILES | CO[Si](CCCOCC(O)CN(CCN(CCNCCNCCN)CC(O)COC(C)(C)C)CC(O)COCCC[Si](OC)(OC)OC)(OC)OC |
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| InChI | InChI=1S/C33H77N5O12Si2/c1-33(2,3)50-29-32(41)24-37(17-16-36-15-14-35-13-12-34)18-19-38(25-30(39)27-48-20-10-22-51(42-4,43-5)44-6)26-31(40)28-49-21-11-23-52(45-7,46-8)47-9/h30-32,35-36,39-41H,10-29,34H2,1-9H3 |
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| InChIKey | AKCZZRNLMWDTHU-UHFFFAOYSA-N |
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| XLogP | -0.80 |
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| TPSA | 200.32 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 37 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 792.17 |
| LogP ≤ 5 | -0.80 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 88536004) is 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CO[Si](CCCOCC(O)CN(CCN(CCNCCNCCN)CC(O)COC(C)(C)C)CC(O)COCCC[Si](OC)(OC)OC)(OC)OC.
What is the InChIKey of 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is AKCZZRNLMWDTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H77N5O12Si2/c1-33(2,3)50-29-32(41)24-37(17-16-36-15-14-35-13-12-34)18-19-38(25-30(39)27-48-20-10-22-51(42-4,43-5)44-6)26-31(40)28-49-21-11-23-52(45-7,46-8)47-9/h30-32,35-36,39-41H,10-29,34H2,1-9H3.
What are the key properties of 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 792.17 g/mol, XLogP of -0.80, 37 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 88536004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).