ChemFOnt: Showing chemical card for 6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline) (CFc000234460)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:21 UTC

Chemfont ID

CFc000234460

Molecule Identification

Common Name

6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline)

Definition

6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline), also known as MTDQ-DA, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonate-1,2-dihydroquinoline)	Generator
6,6'-Methylenebis(2,2-dimethyl-4-methanesulphonate-1,2-dihydroquinoline)	Generator
6,6'-Methylenebis(2,2-dimethyl-4-methanesulphonic acid-1,2-dihydroquinoline)	Generator
6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline), di-na salt	MeSH
MTDQ-DA	MeSH
MTDQ-DS	MeSH

Chemical Formula

C₂₅H₃₀N₂O₆S₂

Average Molecular Weight

518.64

Monoisotopic Molecular Weight

518.154529042

IUPAC Name

(6-{[2,2-dimethyl-4-(sulfomethyl)-1,2-dihydroquinolin-6-yl]methyl}-2,2-dimethyl-1,2-dihydroquinolin-4-yl)methanesulfonic acid

Traditional Name

(6-{[2,2-dimethyl-4-(sulfomethyl)-1H-quinolin-6-yl]methyl}-2,2-dimethyl-1H-quinolin-4-yl)methanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)NC2=C(C=C(CC3=CC4=C(NC(C)(C)C=C4CS(O)(=O)=O)C=C3)C=C2)C(CS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C25H30N2O6S2/c1-24(2)12-18(14-34(28,29)30)20-10-16(5-7-22(20)26-24)9-17-6-8-23-21(11-17)19(15-35(31,32)33)13-25(3,4)27-23/h5-8,10-13,26-27H,9,14-15H2,1-4H3,(H,28,29,30)(H,31,32,33)

InChI Key

QGIHIJVOMXWTKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Secondary aliphatic/aromatic amine
Benzenoid
Organic sulfonic acid or derivatives
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	0.83	ALOGPS
logP	1.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.94 m³·mol⁻¹	ChemAxon
Polarizability	53.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254935

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122009

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline) (CFc000234460)

MOL for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D MOL for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D SDF for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D-SDF for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

PDB for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D PDB for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

SMILES for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

INCHI for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

Structure for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))

3D Structure for CFc000234460 (6,6'-Methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline))