About [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol
[[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol (PubChem CID 20648433) has the molecular formula C16H31N5O12
and a molecular weight of 485.45 g/mol. Its IUPAC name is [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol.
Molecular Properties
| Compound Name | [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol |
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| PubChem CID | 20648433 |
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| Molecular Formula | C16H31N5O12 |
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| Molecular Weight | 485.45 g/mol |
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| Exact Mass | 485.20 |
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| IUPAC Name | [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol |
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| SMILES | Cc1nc(N(COCOCO)COCOCO)nc(N(COCOCO)COCOCO)n1 |
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| InChI | InChI=1S/C16H31N5O12/c1-14-17-15(20(2-26-10-30-6-22)3-27-11-31-7-23)19-16(18-14)21(4-28-12-32-8-24)5-29-13-33-9-25/h22-25H,2-13H2,1H3 |
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| InChIKey | OQWXYNRSSUHZPK-UHFFFAOYSA-N |
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| XLogP | -2.62 |
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| TPSA | 199.91 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.45 |
| LogP ≤ 5 | -2.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol?
The IUPAC name of [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol (CID 20648433) is [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol.
What is the SMILES notation for [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol?
The canonical SMILES for [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol is Cc1nc(N(COCOCO)COCOCO)nc(N(COCOCO)COCOCO)n1.
What is the InChIKey of [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol?
The InChIKey is OQWXYNRSSUHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O12/c1-14-17-15(20(2-26-10-30-6-22)3-27-11-31-7-23)19-16(18-14)21(4-28-12-32-8-24)5-29-13-33-9-25/h22-25H,2-13H2,1H3.
What are the key properties of [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol?
[[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol has a molecular weight of 485.45 g/mol, XLogP of -2.62, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[bis(hydroxymethoxymethoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(hydroxymethoxymethoxymethyl)amino]methoxymethoxymethanol is sourced from PubChem (CID 20648433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).