10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate

C42H55O5PS — CID 154730923

About 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate

10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate (PubChem CID 154730923) has the molecular formula C42H55O5PS and a molecular weight of 702.94 g/mol. Its IUPAC name is 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate.

Molecular Properties

• Compound Name: 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate
• PubChem CID: 154730923
• Molecular Formula: C42H55O5PS
• Molecular Weight: 702.94 g/mol
• Exact Mass: 702.35
• IUPAC Name: 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate
• SMILES: CS(=O)(=O)[O-].Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2
• InChI: InChI=1S/C41H51O2P.CH4O3S/c1-32-33(2)40-38(34(3)39(32)42)28-30-41(4,43-40)29-20-9-7-5-6-8-10-21-31-44(35-22-14-11-15-23-35,36-24-16-12-17-25-36)37-26-18-13-19-27-37;1-5(2,3)4/h11-19,22-27H,5-10,20-21,28-31H2,1-4H3;1H3,(H,2,3,4)
• InChIKey: ZAYCMFYORHFHOR-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 86.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.94
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate?

The IUPAC name of 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate (CID 154730923) is 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate.

What is the SMILES notation for 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate?

The canonical SMILES for 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate is CS(=O)(=O)[O-].Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2.

What is the InChIKey of 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate?

The InChIKey is ZAYCMFYORHFHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51O2P.CH4O3S/c1-32-33(2)40-38(34(3)39(32)42)28-30-41(4,43-40)29-20-9-7-5-6-8-10-21-31-44(35-22-14-11-15-23-35,36-24-16-12-17-25-36)37-26-18-13-19-27-37;1-5(2,3)4/h11-19,22-27H,5-10,20-21,28-31H2,1-4H3;1H3,(H,2,3,4).

What are the key properties of 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate?

10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate has a molecular weight of 702.94 g/mol, XLogP of 9.07, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate is sourced from PubChem (CID 154730923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).