ChemFOnt: Showing chemical card for 6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid (CFc000229556)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:22 UTC

Chemfont ID

CFc000229556

Molecule Identification

Common Name

6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid

Definition

6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid, also known as lucifer yellow, 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. Based on a literature review very few articles have been published on 6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonate	Generator
6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulphonate	Generator
6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulphonic acid	Generator
Dilithium 6-amino-2-((hydrazinocarbonyl)amino)-2, 3-dihydro-1,3-dioxo-1H-benz(de)isoquinoline-5,8- disulfonate	MeSH
Lucifer yellow	MeSH
Lucifer yellow CH	MeSH

Chemical Formula

C₁₃H₁₁N₅O₉S₂

Average Molecular Weight

445.38

Monoisotopic Molecular Weight

444.999819302

IUPAC Name

8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonic acid

Traditional Name

8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonic acid

CAS Registry Number

Not Available

SMILES

NNC(=O)NN1C(=O)C2=CC(=C(N)C3=CC(=CC(C1=O)=C23)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C13H11N5O9S2/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27)

InChI Key

OVPVVOAYSGVQSZ-UHFFFAOYSA-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
Isoquinolone
Isoquinoline
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Pyridinone
Pyridine
Heteroaromatic compound
Semicarbazide
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Lactam
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	0.48 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	2.64	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	239.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.74 m³·mol⁻¹	ChemAxon
Polarizability	39.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

84293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93368

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid (CFc000229556)

MOL for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

3D MOL for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

3D SDF for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

3D-SDF for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

PDB for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

3D PDB for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

SMILES for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

INCHI for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

Structure for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)

3D Structure for CFc000229556 (6-Amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid)