hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium

C33H52N2O7P+ — CID 143340191

About hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium

hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium (PubChem CID 143340191) has the molecular formula C33H52N2O7P+ and a molecular weight of 619.76 g/mol. Its IUPAC name is hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium.

Molecular Properties

• Compound Name: hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium
• PubChem CID: 143340191
• Molecular Formula: C33H52N2O7P+
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.35
• IUPAC Name: hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium
• SMILES: Cc1cc(OC[P+](O)(NC(C)(C)C(=O)OC(C)C)NC(C)(C)C(=O)OC(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C33H51N2O7P/c1-20(2)27-17-25(13-14-29(27)36)18-28-23(7)15-26(16-24(28)8)40-19-43(39,34-32(9,10)30(37)41-21(3)4)35-33(11,12)31(38)42-22(5)6/h13-17,20-22,34-35,39H,18-19H2,1-12H3/p+1
• InChIKey: VHHNOOXXGQIRET-UHFFFAOYSA-O
• XLogP: 6.45
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium?

The IUPAC name of hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium (CID 143340191) is hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium.

What is the SMILES notation for hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium?

The canonical SMILES for hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium is Cc1cc(OC[P+](O)(NC(C)(C)C(=O)OC(C)C)NC(C)(C)C(=O)OC(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium?

The InChIKey is VHHNOOXXGQIRET-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H51N2O7P/c1-20(2)27-17-25(13-14-29(27)36)18-28-23(7)15-26(16-24(28)8)40-19-43(39,34-32(9,10)30(37)41-21(3)4)35-33(11,12)31(38)42-22(5)6/h13-17,20-22,34-35,39H,18-19H2,1-12H3/p+1.

What are the key properties of hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium?

hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium has a molecular weight of 619.76 g/mol, XLogP of 6.45, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium is sourced from PubChem (CID 143340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).