bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine

C112H200N24 — CID 162099067

IUPACbis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine
SMILESCc1cn(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.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/8C14H25N3/c4*1-12-15-7-9-16(12)10-13-6-5-8-17(11-13)14(2,3)4;4*1-12-8-16(11-15-12)9-13-6-5-7-17(10-13)14(2,3)4/h4*7,9,13H,5-6,8,10-11H2,1-4H3;4*8,11,13H,5-7,9-10H2,1-4H3/t8*13-/m11001110/s1
InChIKeyZEQFFANNAYRCIX-UZTXVVFKSA-N
MW1883.00 g/mol
LogP21.62
Rot. Bonds16

About bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine

bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine (PubChem CID 162099067) has the molecular formula C112H200N24 and a molecular weight of 1883.00 g/mol. Its IUPAC name is bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Namebis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine
PubChem CID162099067
Molecular FormulaC112H200N24
Molecular Weight1883.00 g/mol
Exact Mass1881.64
IUPAC Namebis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine
SMILESCc1cn(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.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/8C14H25N3/c4*1-12-15-7-9-16(12)10-13-6-5-8-17(11-13)14(2,3)4;4*1-12-8-16(11-15-12)9-13-6-5-7-17(10-13)14(2,3)4/h4*7,9,13H,5-6,8,10-11H2,1-4H3;4*8,11,13H,5-7,9-10H2,1-4H3/t8*13-/m11001110/s1
InChIKeyZEQFFANNAYRCIX-UZTXVVFKSA-N
XLogP21.62
TPSA168.48 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.00
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine?
The IUPAC name of bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine (CID 162099067) is bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine.
What is the SMILES notation for bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine?
The canonical SMILES for bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(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.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1.
What is the InChIKey of bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine?
The InChIKey is ZEQFFANNAYRCIX-UZTXVVFKSA-N. The full InChI is InChI=1S/8C14H25N3/c4*1-12-15-7-9-16(12)10-13-6-5-8-17(11-13)14(2,3)4;4*1-12-8-16(11-15-12)9-13-6-5-7-17(10-13)14(2,3)4/h4*7,9,13H,5-6,8,10-11H2,1-4H3;4*8,11,13H,5-7,9-10H2,1-4H3/t8*13-/m11001110/s1.
What are the key properties of bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine?
bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine has a molecular weight of 1883.00 g/mol, XLogP of 21.62, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);tris((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine is sourced from PubChem (CID 162099067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).