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);methane
bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);methane (PubChem CID 158404825) has the molecular formula C60H116N12
and a molecular weight of 1005.67 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);methane.
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);methane |
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| PubChem CID | 158404825 |
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| Molecular Formula | C60H116N12 |
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| Molecular Weight | 1005.67 g/mol |
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| Exact Mass | 1004.94 |
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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);methane |
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| SMILES | C.C.C.C.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/4C14H25N3.4CH4/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;4*1H4/t4*13-;;;;/m1100..../s1 |
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| InChIKey | GYNXXAQKGVKWFP-ZJQNIDTKSA-N |
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| XLogP | 13.35 |
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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 | 72 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1005.67 |
| LogP ≤ 5 | 13.35 |
| 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);methane?
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);methane (CID 158404825) 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);methane.
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);methane?
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);methane is C.C.C.C.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);methane?
The InChIKey is GYNXXAQKGVKWFP-ZJQNIDTKSA-N. The full InChI is InChI=1S/4C14H25N3.4CH4/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;4*1H4/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);methane?
bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);methane has a molecular weight of 1005.67 g/mol, XLogP of 13.35, 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);methane is sourced from PubChem (CID 158404825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).