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TMB-4 (Methylene Blue derivative)

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Identification
Molecular formula
C30H38ClN3O5
CAS number
6760-35-2
IUPAC name
2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol
State
State

At room temperature, this compound is typically found in a solid crystalline state.

Melting point (Celsius)
205.00
Melting point (Kelvin)
478.15
Boiling point (Celsius)
350.00
Boiling point (Kelvin)
623.15
General information
Molecular weight
482.60g/mol
Molar mass
482.6010g/mol
Density
1.0800g/cm3
Appearence

The compound appears as a dark brown powder or crystalline solid that is hygroscopic in nature. It is often used in a hydrated form.

Comment on solubility

Solubility of 2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol

The solubility of this complex compound, with the chemical formula C30H38ClN3O5, is influenced by various factors due to its intricate molecular structure. Here are some key points to consider:

  • Polarity: The presence of hydroxyl groups (-OH), morpholine rings, and a quaternary ammonium structure suggests that the compound may exhibit polar characteristics, potentially improving solubility in polar solvents.
  • Ionization: Given the morpholinium ions, the compound may ionize in aqueous solutions, enhancing its solubility in water.
  • Hydrogen Bonding: The hydroxyl group can engage in hydrogen bonding, which can further increase solubility in polar solvents like water and alcohols.
  • Hydrophobic Interactions: The presence of dimethyl groups suggests that there may be hydrophobic regions which could hinder solubility in polar solvents.
  • Temperature and pH: Solubility can significantly vary with changes in temperature and pH levels, where higher temperatures may increase the solubility of the compound in certain solvents.

In conclusion, the solubility of this compound is likely variable and context-dependent. With its unique structural features, evaluating solubility in specific solvents through experimental methods is essential for accurate predictions. As with many chemical compounds, "one size does not fit all" when it comes to solubility characteristics, making detailed studies fundamental.

Interesting facts

Interesting Facts About 2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol

This fascinating compound exhibits a variety of unique characteristics and potential applications, making it a subject of interest in the field of chemistry.

Chemical Structure and Functionality

The compound features a complex structure that includes:

  • Two morpholine units, which are known for their diverse biological activity.
  • A hydroxy group that enhances its solubility and reactivity.
  • A phenyl ring and its derivatives, contributing to its stability and allowing for π-π interactions.

The presence of multiple functional groups suggests potential for significant interactions with biological systems, possibly leading to pharmacological applications.

Potential Applications

This compound might find utility in various fields, including:

  • Pharmaceuticals: Due to its diverse structure, it could serve as a lead compound for the development of new drugs.
  • Material Science: The stability and unique interactions might make it suitable for specialized materials or coatings.
  • Chemical Research: As a model compound, it can be used to study reaction mechanisms involving morpholine derivatives.

Emerging Research Areas

Current research trends focus on exploring:

  • Structure-Activity Relationships (SAR): Investigating how alterations in its structure can affect its biological activity.
  • Interactions with Proteins: Understanding how this compound interacts with specific biological targets, which could lead to novel therapeutic strategies.

Quote from the Field

As noted by leading chemists, “The combination of morpholine and phenyl structures can lead to novel properties that challenge the norms in drug design.” This highlights the importance of compounds like this one in advancing the pharmacological landscape.

In summary, 2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol represents a compelling area of study due to its complex structure and the various pathways it could influence within both scientific research and practical applications. Its multifaceted nature offers a promising horizon for discovery and innovation in chemistry.

Synonyms
Hemicholinium
16478-59-4
2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
Hemicholine
ZK7JX4771P
HC-3
Morpholinium, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethyl-
Morpholinium, 2,2'-[1,1'-biphenyl]-4,4'-diylbis[2-hydroxy-4,4-dimethyl-
UNII-ZK7JX4771P
2,2'-(4,4'-Biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium)
2,2'-(Biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholinium)
Prestwick0_000393
Prestwick1_000393
Prestwick2_000393
Prestwick3_000393
HEMICHOLINIUM [MI]
Lopac0_000578
BSPBio_000605
SPBio_002526
BPBio1_000667
CHEMBL268697
GTPL4494
SCHEMBL12638596
BDBM85206
CHEBI:94343
JIWUESGGKYLPPG-UHFFFAOYSA-
DTXSID40936990
NSC_9399
Morpholinium, 2,2'-(4,4'-biphenylene)bis(2-hydroxy-4,4-dimethyl-
CCG-204667
NCGC00015485-02
NCGC00015485-03
NCGC00015485-07
NCGC00162192-01
NCGC00163238-01
CAS_312-45-8
L000813
2,2'-([1,1'-Biphenyl]-4,4'-diyl)bis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylm
InChI=1/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2