trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium

C20H24NO2S+ — CID 70864897

IUPACtrimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
SMILESCCC(OCc1ccc2sc3ccccc3c(=O)c2c1)[N+](C)(C)C
InChIInChI=1S/C20H24NO2S/c1-5-19(21(2,3)4)23-13-14-10-11-18-16(12-14)20(22)15-8-6-7-9-17(15)24-18/h6-12,19H,5,13H2,1-4H3/q+1
InChIKeyKITKGUGUJTVZTC-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.37
Rot. Bonds5

About trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium

trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium (PubChem CID 70864897) has the molecular formula C20H24NO2S+ and a molecular weight of 342.48 g/mol. Its IUPAC name is trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
PubChem CID70864897
Molecular FormulaC20H24NO2S+
Molecular Weight342.48 g/mol
Exact Mass342.15
IUPAC Nametrimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
SMILESCCC(OCc1ccc2sc3ccccc3c(=O)c2c1)[N+](C)(C)C
InChIInChI=1S/C20H24NO2S/c1-5-19(21(2,3)4)23-13-14-10-11-18-16(12-14)20(22)15-8-6-7-9-17(15)24-18/h6-12,19H,5,13H2,1-4H3/q+1
InChIKeyKITKGUGUJTVZTC-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

trimethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 25019114
N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
CID 173125042
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
CID 157324830
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
CID 145465911
2-ethoxythioxanthen-9-one
CID 14150410
2-ethylthiophene;2-ethylthioxanthen-9-one
CID 161247685
3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide
CID 25019374
2-tert-butylthioxanthen-9-one
CID 15593710
bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913335
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium?
The IUPAC name of trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium (CID 70864897) is trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium.
What is the SMILES notation for trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium?
The canonical SMILES for trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium is CCC(OCc1ccc2sc3ccccc3c(=O)c2c1)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium?
The InChIKey is KITKGUGUJTVZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO2S/c1-5-19(21(2,3)4)23-13-14-10-11-18-16(12-14)20(22)15-8-6-7-9-17(15)24-18/h6-12,19H,5,13H2,1-4H3/q+1.
What are the key properties of trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium?
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium has a molecular weight of 342.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium is sourced from PubChem (CID 70864897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).