About 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine
2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine (PubChem CID 130287628) has the molecular formula C33H60N10O6
and a molecular weight of 692.91 g/mol. Its IUPAC name is 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine.
Molecular Properties
| Compound Name | 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine |
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| PubChem CID | 130287628 |
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| Molecular Formula | C33H60N10O6 |
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| Molecular Weight | 692.91 g/mol |
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| Exact Mass | 692.47 |
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| IUPAC Name | 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine |
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| SMILES | CCCCOCCn1cc(COCCN(CCOCc2cn(CCOCCCC)nn2)CCOCc2cn(CCOCCCC)nn2)nn1 |
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| InChI | InChI=1S/C33H60N10O6/c1-4-7-16-44-22-13-41-25-31(34-37-41)28-47-19-10-40(11-20-48-29-32-26-42(38-35-32)14-23-45-17-8-5-2)12-21-49-30-33-27-43(39-36-33)15-24-46-18-9-6-3/h25-27H,4-24,28-30H2,1-3H3 |
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| InChIKey | PJIIDCOXXCWVAP-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 150.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 33 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 692.91 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine?
The IUPAC name of 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine (CID 130287628) is 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine.
What is the SMILES notation for 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine?
The canonical SMILES for 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine is CCCCOCCn1cc(COCCN(CCOCc2cn(CCOCCCC)nn2)CCOCc2cn(CCOCCCC)nn2)nn1.
What is the InChIKey of 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine?
The InChIKey is PJIIDCOXXCWVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N10O6/c1-4-7-16-44-22-13-41-25-31(34-37-41)28-47-19-10-40(11-20-48-29-32-26-42(38-35-32)14-23-45-17-8-5-2)12-21-49-30-33-27-43(39-36-33)15-24-46-18-9-6-3/h25-27H,4-24,28-30H2,1-3H3.
What are the key properties of 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine?
2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine has a molecular weight of 692.91 g/mol, XLogP of 3.16, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine is sourced from PubChem (CID 130287628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).