ContaminantDB: 1,3-bis{6-fluoro-4-[1,5-disulfo-4-(3-aminocarbonyl-1-ethyl-6-hydroxy-4-methylpyrid-2-on-5-ylazo)phenyl-2-ylamino]-1,3,5-triazin-2-ylamino}propane lithium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:40:30 UTC

Update Date

2026-04-06 11:08:59 UTC

Accession Number

CHEM044904

Identification

Common Name

1,3-bis{6-fluoro-4-[1,5-disulfo-4-(3-aminocarbonyl-1-ethyl-6-hydroxy-4-methylpyrid-2-on-5-ylazo)phenyl-2-ylamino]-1,3,5-triazin-2-ylamino}propane lithium

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value

Source

3-{[6-({5-[(e)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulphophenyl}imino)-4-fluoro-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-1-{[4-({5-[(e)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulphophenyl}imino)-6-fluoro-4,5-dihydro-1,3,5-triazin-2-yl]amino}propyl lithium

Generator

Chemical Formula

C₃₉H₃₉F₂LiN₁₈O₁₈S₄

Average Molecular Mass

1221.030 g/mol

Monoisotopic Mass

1220.170 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-{[6-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-4-fluoro-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-1-{[4-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-6-fluoro-4,5-dihydro-1,3,5-triazin-2-yl]amino}propyl lithium

Traditional Name

3-{[4-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxopyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-6-fluoro-3,5-dihydro-1,3,5-triazin-2-ylidene]amino}-1-{[4-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxopyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-6-fluoro-5H-1,3,5-triazin-2-yl]amino}propyl lithium

SMILES

[Li].CCN1C(O)=C(\N=N\C2=C(C=C(C(=C2)N=C2NC(F)=NC(N2)=NCC[CH]NC2=NC(NC(F)=N2)=NC2=CC(\N=N\C3=C(O)N(CC)C(=O)C(C(O)=N)=C3C)=C(C=C2S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(C)=C(C(O)=N)C1=O

InChI Identifier

InChI=1S/C39H39F2N18O18S4.Li/c1-5-58-30(62)24(28(42)60)14(3)26(32(58)64)56-54-18-10-16(20(78(66,67)68)12-22(18)80(72,73)74)46-38-50-34(40)48-36(52-38)44-8-7-9-45-37-49-35(41)51-39(53-37)47-17-11-19(23(81(75,76)77)13-21(17)79(69,70)71)55-57-27-15(4)25(29(43)61)31(63)59(6-2)33(27)65;/h8,10-13,64-65H,5-7,9H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,44,46,48,50,52)(H2,45,47,49,51,53);/b56-54+,57-55+;

InChI Key

FXKYPTVTSPPQBE-TWBZJHIHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
P-methylbenzenesulfonate
1-naphthol
Benzenesulfonate
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
O-xylene
Xylene
Chloro-s-triazine
1-hydroxy-4-unsubstituted benzenoid
Halo-s-triazine
Toluene
1,3,5-triazine
Triazine
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azo compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.014 g/L	ALOGPS
logP	0.33	ALOGPS
logP	1.6	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	558.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	321.75 m³·mol⁻¹	ChemAxon
Polarizability	110.93 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

Not Available

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

Not Available

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

1,3-bis{6-fluoro-4-[1,5-disulfo-4-(3-aminocarbonyl-1-ethyl-6-hydroxy-4-methylpyrid-2-on-5-ylazo)phenyl-2-ylamino]-1,3,5-triazin-2-ylamino}propane lithium (CHEM044904)

Structure for CHEM044904: 1,3-bis{6-fluoro-4-[1,5-disulfo-4-(3-aminocarbonyl-1-ethyl-6-hydroxy-4-methylpyrid-2-on-5-ylazo)phenyl-2-ylamino]-1,3,5-triazin-2-ylamino}propane lithium