6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol

C36H58N2O2 — CID 139881143

About 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol

6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol (PubChem CID 139881143) has the molecular formula C36H58N2O2 and a molecular weight of 550.87 g/mol. Its IUPAC name is 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol.

Molecular Properties

• Compound Name: 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol
• PubChem CID: 139881143
• Molecular Formula: C36H58N2O2
• Molecular Weight: 550.87 g/mol
• Exact Mass: 550.45
• IUPAC Name: 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol
• SMILES: CCCC1CN(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C(CCC)CN1Cc1c(C)cc(C(C)(C)C)c(O)c1C
• InChI: InChI=1S/C36H58N2O2/c1-13-15-27-19-38(22-30-24(4)18-32(36(10,11)12)34(40)26(30)6)28(16-14-2)20-37(27)21-29-23(3)17-31(35(7,8)9)33(39)25(29)5/h17-18,27-28,39-40H,13-16,19-22H2,1-12H3
• InChIKey: GMQIBVHVKBBZIE-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol?

The IUPAC name of 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol (CID 139881143) is 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol.

What is the SMILES notation for 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol?

The canonical SMILES for 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol is CCCC1CN(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C(CCC)CN1Cc1c(C)cc(C(C)(C)C)c(O)c1C.

What is the InChIKey of 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol?

The InChIKey is GMQIBVHVKBBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O2/c1-13-15-27-19-38(22-30-24(4)18-32(36(10,11)12)34(40)26(30)6)28(16-14-2)20-37(27)21-29-23(3)17-31(35(7,8)9)33(39)25(29)5/h17-18,27-28,39-40H,13-16,19-22H2,1-12H3.

What are the key properties of 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol?

6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol has a molecular weight of 550.87 g/mol, XLogP of 8.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol is sourced from PubChem (CID 139881143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).