4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol

C25H36N2O5S — CID 19101669

About 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol

4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol (PubChem CID 19101669) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol.

Molecular Properties

• Compound Name: 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol
• PubChem CID: 19101669
• Molecular Formula: C25H36N2O5S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.23
• IUPAC Name: 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol
• SMILES: COc1ccc(CN2CCN(CC(O)CSc3cc(C)c(O)c(C)c3C)CC2)c(O)c1OC
• InChI: InChI=1S/C25H36N2O5S/c1-16-12-22(17(2)18(3)23(16)29)33-15-20(28)14-27-10-8-26(9-11-27)13-19-6-7-21(31-4)25(32-5)24(19)30/h6-7,12,20,28-30H,8-11,13-15H2,1-5H3
• InChIKey: TXMPMPDITYUWIG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 85.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol?

The IUPAC name of 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol (CID 19101669) is 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol.

What is the SMILES notation for 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol?

The canonical SMILES for 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol is COc1ccc(CN2CCN(CC(O)CSc3cc(C)c(O)c(C)c3C)CC2)c(O)c1OC.

What is the InChIKey of 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol?

The InChIKey is TXMPMPDITYUWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-16-12-22(17(2)18(3)23(16)29)33-15-20(28)14-27-10-8-26(9-11-27)13-19-6-7-21(31-4)25(32-5)24(19)30/h6-7,12,20,28-30H,8-11,13-15H2,1-5H3.

What are the key properties of 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol?

4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol has a molecular weight of 476.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol is sourced from PubChem (CID 19101669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).