ChemFOnt: Showing chemical card for 3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid (CFc000223937)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:00 UTC

Chemfont ID

CFc000223937

Molecule Identification

Common Name

3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid

Definition

3-[[4-[(5-nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review very few articles have been published on 3-[[4-[(5-nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonate	Generator
3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulphonate	Generator
3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulphonic acid	Generator
2-(5-Nitro-2-pyridylazo)-5-(N-propyl-N-sulfopropylamino)phenol	MeSH
3-({3-hydroxy-4-[2-(5-nitropyridin-2-yl)diazen-1-yl]phenyl}(propyl)amino)propane-1-sulfonate	Generator
3-({3-hydroxy-4-[2-(5-nitropyridin-2-yl)diazen-1-yl]phenyl}(propyl)amino)propane-1-sulphonate	Generator
3-({3-hydroxy-4-[2-(5-nitropyridin-2-yl)diazen-1-yl]phenyl}(propyl)amino)propane-1-sulphonic acid	Generator

Chemical Formula

C₁₇H₂₁N₅O₆S

Average Molecular Weight

423.44

Monoisotopic Molecular Weight

423.12125459

IUPAC Name

3-({3-hydroxy-4-[2-(5-nitropyridin-2-yl)diazen-1-yl]phenyl}(propyl)amino)propane-1-sulfonic acid

Traditional Name

3-({3-hydroxy-4-[2-(5-nitropyridin-2-yl)diazen-1-yl]phenyl}(propyl)amino)propane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCN(CCCS(O)(=O)=O)C1=CC(O)=C(C=C1)N=NC1=NC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C17H21N5O6S/c1-2-8-21(9-3-10-29(26,27)28)13-4-6-15(16(23)11-13)19-20-17-7-5-14(12-18-17)22(24)25/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,26,27,28)

InChI Key

DSOBYSHRIJISFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

Nitroaromatic compounds

Alternative Parents

Substituents

M-aminophenol
Nitroaromatic compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aminophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary amine
Azo compound
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.064 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	3.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.09 m³·mol⁻¹	ChemAxon
Polarizability	42.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244401

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28674203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082665

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid (CFc000223937)

MOL for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

3D MOL for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

3D SDF for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

3D-SDF for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

PDB for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

3D PDB for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

SMILES for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

INCHI for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

Structure for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)

3D Structure for CFc000223937 (3-[[4-[(5-Nitropyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonic acid)