ContaminantDB: 2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:13:36 UTC

Update Date

2026-08-31 23:51:52 UTC

Accession Number

CHEM044423

Identification

Common Name

2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)

Class

Small Molecule

Description

2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid) belongs to the sulfonated stilbenes, a subclass of stilbenes within the organic compounds. It is classified under the superclass of phenylpropanoids and polyketides and has the formula C40H44N12O18S6. With an average molecular weight of 1,173 g/mol, 2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid) is a heavy molecule.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[6-(diethylamino)-4-({4-[(e)-2-(4-{[4-(diethylamino)-6-[(2,5-disulfophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]-3-sulfophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}benzene-1,4-disulfonate	Generator
2-{[6-(diethylamino)-4-({4-[(e)-2-(4-{[4-(diethylamino)-6-[(2,5-disulphophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulphophenyl)ethenyl]-3-sulphophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}benzene-1,4-disulphonate	Generator
2-{[6-(diethylamino)-4-({4-[(e)-2-(4-{[4-(diethylamino)-6-[(2,5-disulphophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulphophenyl)ethenyl]-3-sulphophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}benzene-1,4-disulphonic acid	Generator

Chemical Formula

C₄₀H₄₄N₁₂O₁₈S₆

Average Molecular Mass

1173.220 g/mol

Monoisotopic Mass

1172.122 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

Traditional Name

2-{[4-(diethylamino)-6-({4-[(E)-2-(4-{[4-(diethylamino)-6-[(2,5-disulfophenyl)imino]-1,5-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]-3-sulfophenyl}imino)-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}benzene-1,4-disulfonic acid

SMILES

[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CC)CC)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CC)CC)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C40H44N12O18S6/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b10-9+

InChI Key

HVAQQSVRRRNRFN-MDZDMXLPSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Benzenesulfonate
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Aniline or substituted anilines
Dialkylarylamine
Styrene
N-aliphatic s-triazine
Aminotriazine
Amino-1,3,5-triazine
1,3,5-triazine
Benzenoid
Triazine
Monocyclic benzene moiety
Heteroaromatic compound
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	3.21	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	454.98 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	281.06 m³·mol⁻¹	ChemAxon
Polarizability	113.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fu-4900010000-547623ae5c6b13f87989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9200020000-e23c15487d03604b09d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9100010001-cbc35d7fa5e33e4feeb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-5910100102-31ecfedb6ebc6662eb6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9310000001-e36c4612aa3586bdec55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9213000130-39cea469136f17e12826	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6436734

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid) (CHEM044423)

Structure for CHEM044423: 2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)