About 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole
1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole (PubChem CID 130332953) has the molecular formula C36H66N6O2
and a molecular weight of 614.96 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole.
Molecular Properties
| Compound Name | 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole |
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| PubChem CID | 130332953 |
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| Molecular Formula | C36H66N6O2 |
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| Molecular Weight | 614.96 g/mol |
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| Exact Mass | 614.52 |
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| IUPAC Name | 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole |
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| SMILES | CC(C)Cc1cn(C(C)(C)CCOC(C)(C)CC2CCC(CC(C)(C)OCCC(C)(C)n3cc(CC(C)C)nn3)CC2)nn1 |
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| InChI | InChI=1S/C36H66N6O2/c1-27(2)21-31-25-41(39-37-31)33(5,6)17-19-43-35(9,10)23-29-13-15-30(16-14-29)24-36(11,12)44-20-18-34(7,8)42-26-32(38-40-42)22-28(3)4/h25-30H,13-24H2,1-12H3 |
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| InChIKey | ZMYLOMBXMUVHNT-UHFFFAOYSA-N |
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| XLogP | 8.39 |
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| TPSA | 79.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.96 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole?
The IUPAC name of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole (CID 130332953) is 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole.
What is the SMILES notation for 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole?
The canonical SMILES for 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole is CC(C)Cc1cn(C(C)(C)CCOC(C)(C)CC2CCC(CC(C)(C)OCCC(C)(C)n3cc(CC(C)C)nn3)CC2)nn1.
What is the InChIKey of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole?
The InChIKey is ZMYLOMBXMUVHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N6O2/c1-27(2)21-31-25-41(39-37-31)33(5,6)17-19-43-35(9,10)23-29-13-15-30(16-14-29)24-36(11,12)44-20-18-34(7,8)42-26-32(38-40-42)22-28(3)4/h25-30H,13-24H2,1-12H3.
What are the key properties of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole?
1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole has a molecular weight of 614.96 g/mol, XLogP of 8.39, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(2-methylpropyl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-(2-methylpropyl)triazole is sourced from PubChem (CID 130332953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).