triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide

C22H28INO2S — CID 25018858

IUPACtriethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
SMILESCC[N+](CC)(CC)CCOCc1ccc2sc3ccccc3c(=O)c2c1.[I-]
InChIInChI=1S/C22H28NO2S.HI/c1-4-23(5-2,6-3)13-14-25-16-17-11-12-21-19(15-17)22(24)18-9-7-8-10-20(18)26-21;/h7-12,15H,4-6,13-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyFECUWJOIBIQBCA-UHFFFAOYSA-M
MW497.44 g/mol
LogP1.81
Rot. Bonds8

About triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide

triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide (PubChem CID 25018858) has the molecular formula C22H28INO2S and a molecular weight of 497.44 g/mol. Its IUPAC name is triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide.

Molecular Properties

Compound Nametriethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
PubChem CID25018858
Molecular FormulaC22H28INO2S
Molecular Weight497.44 g/mol
Exact Mass497.09
IUPAC Nametriethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
SMILESCC[N+](CC)(CC)CCOCc1ccc2sc3ccccc3c(=O)c2c1.[I-]
InChIInChI=1S/C22H28NO2S.HI/c1-4-23(5-2,6-3)13-14-25-16-17-11-12-21-19(15-17)22(24)18-9-7-8-10-20(18)26-21;/h7-12,15H,4-6,13-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyFECUWJOIBIQBCA-UHFFFAOYSA-M
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide?
The IUPAC name of triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide (CID 25018858) is triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide.
What is the SMILES notation for triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide?
The canonical SMILES for triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide is CC[N+](CC)(CC)CCOCc1ccc2sc3ccccc3c(=O)c2c1.[I-].
What is the InChIKey of triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide?
The InChIKey is FECUWJOIBIQBCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO2S.HI/c1-4-23(5-2,6-3)13-14-25-16-17-11-12-21-19(15-17)22(24)18-9-7-8-10-20(18)26-21;/h7-12,15H,4-6,13-14,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide?
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide has a molecular weight of 497.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide is sourced from PubChem (CID 25018858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).