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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol
SMILESCCCC1CN(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C(CCC)CN1Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=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
InChIKeyGMQIBVHVKBBZIE-UHFFFAOYSA-N
MW550.87 g/mol
LogP8.58
Rot. Bonds8

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 Name6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol
PubChem CID139881143
Molecular FormulaC36H58N2O2
Molecular Weight550.87 g/mol
Exact Mass550.45
IUPAC Name6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol
SMILESCCCC1CN(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C(CCC)CN1Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=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
InChIKeyGMQIBVHVKBBZIE-UHFFFAOYSA-N
XLogP8.58
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).

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