butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride

C22H28ClNO3S — CID 139891195

IUPACbutyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride
SMILESCCCC[N+](C)(C)CC(O)COc1ccc2sc3ccccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C22H28NO3S.ClH/c1-4-5-12-23(2,3)14-16(24)15-26-17-10-11-21-19(13-17)22(25)18-8-6-7-9-20(18)27-21;/h6-11,13,16,24H,4-5,12,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyITVYLUCIMGSRKX-UHFFFAOYSA-M
MW421.99 g/mol
LogP1.03
Rot. Bonds8

About butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride

butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride (PubChem CID 139891195) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebutyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride
PubChem CID139891195
Molecular FormulaC22H28ClNO3S
Molecular Weight421.99 g/mol
Exact Mass421.15
IUPAC Namebutyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride
SMILESCCCC[N+](C)(C)CC(O)COc1ccc2sc3ccccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C22H28NO3S.ClH/c1-4-5-12-23(2,3)14-16(24)15-26-17-10-11-21-19(13-17)22(25)18-8-6-7-9-20(18)27-21;/h6-11,13,16,24H,4-5,12,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyITVYLUCIMGSRKX-UHFFFAOYSA-M
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-ethoxythioxanthen-9-one
CID 14150410
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
[3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium
CID 175684911
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate
CID 140743462
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide
CID 25019374
bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
CID 157063668
2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one
CID 134485214
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697
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 butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride?
The IUPAC name of butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride (CID 139891195) is butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride.
What is the SMILES notation for butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride?
The canonical SMILES for butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride is CCCC[N+](C)(C)CC(O)COc1ccc2sc3ccccc3c(=O)c2c1.[Cl-].
What is the InChIKey of butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride?
The InChIKey is ITVYLUCIMGSRKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO3S.ClH/c1-4-5-12-23(2,3)14-16(24)15-26-17-10-11-21-19(13-17)22(25)18-8-6-7-9-20(18)27-21;/h6-11,13,16,24H,4-5,12,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride?
butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride has a molecular weight of 421.99 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride is sourced from PubChem (CID 139891195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).