[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride

C21H26ClNO4S — CID 66588849

IUPAC[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride
SMILESCc1c(OCC(O)C[N+](C)(C)C)cc2c(c1C)S(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C21H26NO4S.ClH/c1-13-14(2)21-17(10-18(13)26-12-15(23)11-22(3,4)5)20(24)16-8-6-7-9-19(16)27(21)25;/h6-10,15,23H,11-12H2,1-5H3;1H/q+1;/p-1
InChIKeyFAZTWFGIXGHEPX-UHFFFAOYSA-M
MW423.96 g/mol
LogP-0.54
Rot. Bonds5

About [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride

[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride (PubChem CID 66588849) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride
PubChem CID66588849
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride
SMILESCc1c(OCC(O)C[N+](C)(C)C)cc2c(c1C)S(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C21H26NO4S.ClH/c1-13-14(2)21-17(10-18(13)26-12-15(23)11-22(3,4)5)20(24)16-8-6-7-9-19(16)27(21)25;/h6-10,15,23H,11-12H2,1-5H3;1H/q+1;/p-1
InChIKeyFAZTWFGIXGHEPX-UHFFFAOYSA-M
XLogP-0.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
CID 157063668
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
cobalt;10-oxothioxanthen-9-one
CID 158047817
[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium
CID 89198370
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
CID 66807709
CID 66807709
[9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide
CID 155317178
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
4-[2-hydroxy-3-(pentan-3-ylamino)propoxy]fluoren-9-one
CID 154145524

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride?
The IUPAC name of [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride (CID 66588849) is [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride?
The canonical SMILES for [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride is Cc1c(OCC(O)C[N+](C)(C)C)cc2c(c1C)S(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride?
The InChIKey is FAZTWFGIXGHEPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO4S.ClH/c1-13-14(2)21-17(10-18(13)26-12-15(23)11-22(3,4)5)20(24)16-8-6-7-9-19(16)27(21)25;/h6-10,15,23H,11-12H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride?
[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride has a molecular weight of 423.96 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 66588849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).