[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

C26H29F6N2OPS — CID 44566062

IUPAC[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(CCCOc3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C26H29N2OS.F6P/c1-27(2)19-12-14-23-22(11-8-16-29-21-9-6-5-7-10-21)24-15-13-20(28(3)4)18-26(24)30-25(23)17-19;1-7(2,3,4,5)6/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3;/q+1;-1
InChIKeyALQJRUBLRSHPJG-UHFFFAOYSA-N
MW562.56 g/mol
LogP8.50
Rot. Bonds6

About [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 44566062) has the molecular formula C26H29F6N2OPS and a molecular weight of 562.56 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID44566062
Molecular FormulaC26H29F6N2OPS
Molecular Weight562.56 g/mol
Exact Mass562.16
IUPAC Name[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(CCCOc3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C26H29N2OS.F6P/c1-27(2)19-12-14-23-22(11-8-16-29-21-9-6-5-7-10-21)24-15-13-20(28(3)4)18-26(24)30-25(23)17-19;1-7(2,3,4,5)6/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3;/q+1;-1
InChIKeyALQJRUBLRSHPJG-UHFFFAOYSA-N
XLogP8.50
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 44566062) is [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is CN(C)c1ccc2c(CCCOc3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is ALQJRUBLRSHPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2OS.F6P/c1-27(2)19-12-14-23-22(11-8-16-29-21-9-6-5-7-10-21)24-15-13-20(28(3)4)18-26(24)30-25(23)17-19;1-7(2,3,4,5)6/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3;/q+1;-1.
What are the key properties of [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 562.56 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 44566062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).