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

C41H52IO2P — CID 172681428

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

10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide (PubChem CID 172681428) has the molecular formula C41H52IO2P and a molecular weight of 734.74 g/mol. Its IUPAC name is 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide
• PubChem CID: 172681428
• Molecular Formula: C41H52IO2P
• Molecular Weight: 734.74 g/mol
• Exact Mass: 734.27
• IUPAC Name: 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2.[I-]
• InChI: InChI=1S/C41H51O2P.HI/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;/h11-19,22-27H,5-10,20-21,28-31H2,1-4H3;1H
• InChIKey: ALLBQBWNAIXVMB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.74
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 iodide?

The IUPAC name of 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide (CID 172681428) is 10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide.

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

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

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

The InChIKey is ALLBQBWNAIXVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51O2P.HI/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;/h11-19,22-27H,5-10,20-21,28-31H2,1-4H3;1H.

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

10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide has a molecular weight of 734.74 g/mol, XLogP of 6.91, 14 rotatable bonds, 1 hydrogen bond donors, and 2 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 iodide is sourced from PubChem (CID 172681428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).