About bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine)
bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine) (PubChem CID 160864398) has the molecular formula C56H100N12
and a molecular weight of 941.50 g/mol. Its IUPAC name is bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine).
Molecular Properties
| Compound Name | bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine) |
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| PubChem CID | 160864398 |
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| Molecular Formula | C56H100N12 |
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| Molecular Weight | 941.50 g/mol |
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| Exact Mass | 940.82 |
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| IUPAC Name | bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine) |
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| SMILES | Cc1cn(C[C@@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@H]2CCCN(C(C)(C)C)C2)cn1 |
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| InChI | InChI=1S/4C14H25N3/c4*1-12-8-16(11-15-12)9-13-6-5-7-17(10-13)14(2,3)4/h4*8,11,13H,5-7,9-10H2,1-4H3/t4*13-/m1100/s1 |
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| InChIKey | SKXLSXDYVZSOJH-CUZVHFACSA-N |
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| XLogP | 10.81 |
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| TPSA | 84.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 941.50 |
| LogP ≤ 5 | 10.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine)?
The IUPAC name of bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine) (CID 160864398) is bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine).
What is the SMILES notation for bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine)?
The canonical SMILES for bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine) is Cc1cn(C[C@@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@H]2CCCN(C(C)(C)C)C2)cn1.
What is the InChIKey of bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine)?
The InChIKey is SKXLSXDYVZSOJH-CUZVHFACSA-N. The full InChI is InChI=1S/4C14H25N3/c4*1-12-8-16(11-15-12)9-13-6-5-7-17(10-13)14(2,3)4/h4*8,11,13H,5-7,9-10H2,1-4H3/t4*13-/m1100/s1.
What are the key properties of bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine)?
bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine) has a molecular weight of 941.50 g/mol, XLogP of 10.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine) is sourced from PubChem (CID 160864398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).