[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CED0186863)

Record Information

Version

1.0

Creation Date

2026-08-22 12:14:22 UTC

Update Date

2026-08-22 12:14:22 UTC

Accession Number

CHEM214761

Identification

Common Name

[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

Class

Small Molecule

Description

[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 734.90 g/mol, [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is a heavy molecule. It has the chemical formula C39H41N3NaO6S2+. This compound is found in or released from one recorded source: electrical and electronic equipment, specifically gas filled discharge tubes with solid cathode.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₄₁N₃NaO₆S₂+

Average Molecular Mass

734.900 g/mol

Monoisotopic Mass

734.233 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1

InChI Key

AXMCIYLNKNGNOT-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2951.0	Log mg/kg	[1700:5200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
641	Foam Dyeing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	2092.51
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	2126.76
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	3549.92
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	2660.42
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	278.0
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2773.46
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	1229.01
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1159.41
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	4589.21
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	1656.79
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	Q5XJA0	Danio rerio	Predicted (SEA)	1.55698
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	391.426
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1943.51
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	2552.6
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	2469.92
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2349.72
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	1787.5
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	1949.73
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	2190.99
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	2140.85
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	2224.07
Click to view 3D structure	Deoxyribonuclease-1	P24855	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	1623.93
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	1604.78
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	4385.56