[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate

C35H38ClNO5S — CID 159455197

About [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate

[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate (PubChem CID 159455197) has the molecular formula C35H38ClNO5S and a molecular weight of 620.21 g/mol. Its IUPAC name is [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate.

Molecular Properties

• Compound Name: [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate
• PubChem CID: 159455197
• Molecular Formula: C35H38ClNO5S
• Molecular Weight: 620.21 g/mol
• Exact Mass: 619.22
• IUPAC Name: [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate
• SMILES: CC(C)c1ccc2sc3ccccc3c(=O)c2c1.C[N+](C)(C)C=C(O)COc1ccc(C(=O)c2ccccc2)cc1.O.[Cl-]
• InChI: InChI=1S/C19H21NO3.C16H14OS.ClH.H2O/c1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;;/h4-13H,14H2,1-3H3;3-10H,1-2H3;1H;1H2
• InChIKey: TWBKMLJJNZRGJZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 95.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.21
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate?

The IUPAC name of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate (CID 159455197) is [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate.

What is the SMILES notation for [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate?

The canonical SMILES for [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.C[N+](C)(C)C=C(O)COc1ccc(C(=O)c2ccccc2)cc1.O.[Cl-].

What is the InChIKey of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate?

The InChIKey is TWBKMLJJNZRGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.C16H14OS.ClH.H2O/c1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;;/h4-13H,14H2,1-3H3;3-10H,1-2H3;1H;1H2.

What are the key properties of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate?

[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate has a molecular weight of 620.21 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate is sourced from PubChem (CID 159455197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).