bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane

C44H60N2O6S2+2 — CID 157063668

IUPACbis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
SMILESC.C.Cc1c(OCC(O)C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C.Cc1c(OCC(O)C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/2C21H26NO3S.2CH4/c2*1-13-14(2)21-17(20(24)16-8-6-7-9-19(16)26-21)10-18(13)25-12-15(23)11-22(3,4)5;;/h2*6-10,15,23H,11-12H2,1-5H3;2*1H4/q2*+1;;
InChIKeyABPUODQVUSELHA-UHFFFAOYSA-N
MW777.11 g/mol
LogP8.23
Rot. Bonds10

About bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane

bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane (PubChem CID 157063668) has the molecular formula C44H60N2O6S2+2 and a molecular weight of 777.11 g/mol. Its IUPAC name is bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane.

Molecular Properties

Compound Namebis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
PubChem CID157063668
Molecular FormulaC44H60N2O6S2+2
Molecular Weight777.11 g/mol
Exact Mass776.39
IUPAC Namebis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
SMILESC.C.Cc1c(OCC(O)C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C.Cc1c(OCC(O)C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/2C21H26NO3S.2CH4/c2*1-13-14(2)21-17(20(24)16-8-6-7-9-19(16)26-21)10-18(13)25-12-15(23)11-22(3,4)5;;/h2*6-10,15,23H,11-12H2,1-5H3;2*1H4/q2*+1;;
InChIKeyABPUODQVUSELHA-UHFFFAOYSA-N
XLogP8.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.11
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium
CID 91587547
[3-[2-[(1Z)-buta-1,3-dienyl]-3,7,8-trimethyl-4-oxothiochromen-6-yl]oxy-2-hydroxypropyl]-trimethylazanium
CID 89198370
butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride
CID 139891195
[3-(3,4-dimethyl-9,10-dioxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium chloride
CID 66588849
3,4-dimethylthioxanthen-9-one
CID 13113961
2-iodo-4-methylthioxanthen-9-one
CID 145386741
trimethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 25019114
CID 88547947
CID 88547947
2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
CID 167338730
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
4-aminothioxanthen-9-one
CID 14929523

Frequently Asked Questions

What is the IUPAC name of bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane?
The IUPAC name of bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane (CID 157063668) is bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane.
What is the SMILES notation for bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane?
The canonical SMILES for bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane is C.C.Cc1c(OCC(O)C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C.Cc1c(OCC(O)C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C.
What is the InChIKey of bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane?
The InChIKey is ABPUODQVUSELHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26NO3S.2CH4/c2*1-13-14(2)21-17(20(24)16-8-6-7-9-19(16)26-21)10-18(13)25-12-15(23)11-22(3,4)5;;/h2*6-10,15,23H,11-12H2,1-5H3;2*1H4/q2*+1;;.
What are the key properties of bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane?
bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane has a molecular weight of 777.11 g/mol, XLogP of 8.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane is sourced from PubChem (CID 157063668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).