ContaminantDB: 2,7-Naphthalenedisulfonic acid, 4-amino-3-[2-[4'-[2-[2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:2)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:53 UTC

Update Date

2016-11-09 01:13:55 UTC

Accession Number

CHEM009081

Identification

Common Name

2,7-Naphthalenedisulfonic acid, 4-amino-3-[2-[4'-[2-[2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:2)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium 5-amino-6-{2-[4'-(2-{2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl}diazen-1-yl)-3,3'-dimethyl-[1,1'-biphenyl]-4-yl]diazen-1-yl}-4-oxo-3-(2-phenylhydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulfonic acid	Generator
Disodium 5-amino-6-{2-[4'-(2-{2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl}diazen-1-yl)-3,3'-dimethyl-[1,1'-biphenyl]-4-yl]diazen-1-yl}-4-oxo-3-(2-phenylhydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulphonate	Generator
Disodium 5-amino-6-{2-[4'-(2-{2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl}diazen-1-yl)-3,3'-dimethyl-[1,1'-biphenyl]-4-yl]diazen-1-yl}-4-oxo-3-(2-phenylhydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulphonic acid	Generator

Chemical Formula

C₄₃H₄₃N₉Na₂O₉S₂

Average Molecular Mass

939.970 g/mol

Monoisotopic Mass

939.242 g/mol

CAS Registry Number

103580-64-9

IUPAC Name

disodium 5-amino-6-{2-[4'-(2-{2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl}diazen-1-yl)-3,3'-dimethyl-[1,1'-biphenyl]-4-yl]diazen-1-yl}-4-oxo-3-(2-phenylhydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulfonate

Traditional Name

disodium 4-amino-3-{2-[4'-(2-{2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl}diazen-1-yl)-3,3'-dimethyl-[1,1'-biphenyl]-4-yl]diazen-1-yl}-5-oxo-6-(2-phenylhydrazin-1-ylidene)naphthalene-2,7-disulfonate

SMILES

[Na+].[Na+].CCCCOCC(O)CNC1=CC(N)=C(C=C1)N=NC1=CC=C(C=C1C)C1=CC=C(N=NC2=C(C=C3C=C(C(=NNC4=CC=CC=C4)C(=O)C3=C2N)S([O-])(=O)=O)S([O-])(=O)=O)C(C)=C1

InChI Identifier

InChI=1S/C43H45N9O9S2.2Na/c1-4-5-17-61-24-32(53)23-46-31-13-16-36(33(44)22-31)50-48-34-14-11-27(18-25(34)2)28-12-15-35(26(3)19-28)49-51-41-37(62(55,56)57)20-29-21-38(63(58,59)60)42(43(54)39(29)40(41)45)52-47-30-9-7-6-8-10-30;;/h6-16,18-22,32,46-47,53H,4-5,17,23-24,44-45H2,1-3H3,(H,55,56,57)(H,58,59,60);;/q;2*+1/p-2

InChI Key

ASCUDBVMNLJACW-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

3,3'-disubstituted benzidines

Alternative Parents

Substituents

3,3'-disubstituted benzidine
Azobenzene
Naphthalene
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Aryl ketone
Phenylhydrazine
Toluene
Secondary aliphatic/aromatic amine
Vinylogous amide
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary alcohol
Ketone
Azo compound
1,2-aminoalcohol
Organic alkali metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Hydrazone
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organic zwitterion
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.002 g/L	ALOGPS
logP	5.54	ALOGPS
logP	7.1	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	4.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	298.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	251.22 m³·mol⁻¹	ChemAxon
Polarizability	97.44 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	splash10-0udl-1111101098-2d398bd4fb968fa73488	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3000000961-d883acd35627062d605a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-4625533190-8b8f54c251fb5f1069f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000009-6afd82806b3f88e0818d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000000009-6afd82806b3f88e0818d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0000000009-6afd82806b3f88e0818d	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

73557089

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

2,7-Naphthalenedisulfonic acid, 4-amino-3-[2-[4'-[2-[2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:2) (CHEM009081)

Structure for CHEM009081: 2,7-Naphthalenedisulfonic acid, 4-amino-3-[2-[4'-[2-[2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:2)