3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate

C23H30NO6PS — CID 140743462

IUPAC3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate
SMILESCC[N+](CC)(CCCOc1ccc2sc3ccccc3c(=O)c2c1)CCCOP(=O)([O-])O
InChIInChI=1S/C23H30NO6PS/c1-3-24(4-2,14-8-16-30-31(26,27)28)13-7-15-29-18-11-12-22-20(17-18)23(25)19-9-5-6-10-21(19)32-22/h5-6,9-12,17H,3-4,7-8,13-16H2,1-2H3,(H-,26,27,28)
InChIKeyYBJANVKQLCAEOH-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.91
Rot. Bonds12

About 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate

3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate (PubChem CID 140743462) has the molecular formula C23H30NO6PS and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate.

Molecular Properties

Compound Name3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate
PubChem CID140743462
Molecular FormulaC23H30NO6PS
Molecular Weight479.54 g/mol
Exact Mass479.15
IUPAC Name3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate
SMILESCC[N+](CC)(CCCOc1ccc2sc3ccccc3c(=O)c2c1)CCCOP(=O)([O-])O
InChIInChI=1S/C23H30NO6PS/c1-3-24(4-2,14-8-16-30-31(26,27)28)13-7-15-29-18-11-12-22-20(17-18)23(25)19-9-5-6-10-21(19)32-22/h5-6,9-12,17H,3-4,7-8,13-16H2,1-2H3,(H-,26,27,28)
InChIKeyYBJANVKQLCAEOH-UHFFFAOYSA-N
XLogP3.91
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-ethoxythioxanthen-9-one
CID 14150410
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
butyl (9-oxothioxanthen-3-yl) phosphate
CID 156673923
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride
CID 139891195
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
CID 174036817
CID 174036817
2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one
CID 134485214
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093

Frequently Asked Questions

What is the IUPAC name of 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate?
The IUPAC name of 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate (CID 140743462) is 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate.
What is the SMILES notation for 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate?
The canonical SMILES for 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate is CC[N+](CC)(CCCOc1ccc2sc3ccccc3c(=O)c2c1)CCCOP(=O)([O-])O.
What is the InChIKey of 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate?
The InChIKey is YBJANVKQLCAEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO6PS/c1-3-24(4-2,14-8-16-30-31(26,27)28)13-7-15-29-18-11-12-22-20(17-18)23(25)19-9-5-6-10-21(19)32-22/h5-6,9-12,17H,3-4,7-8,13-16H2,1-2H3,(H-,26,27,28).
What are the key properties of 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate?
3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate has a molecular weight of 479.54 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate is sourced from PubChem (CID 140743462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).