ChemFOnt: Showing chemical card for 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid (CFc000235005)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:20 UTC

Chemfont ID

CFc000235005

Molecule Identification

Common Name

12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid

Definition

12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid, also known as 12-N-methyl-7-nitrobenzo-2-oxa-1,3-diazolamino stearate or 12-NBDS, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoate	Generator
12-N-Methyl-7-nitrobenzo-2-oxa-1,3-diazolamino stearate	MeSH
12-NBDS	MeSH

Chemical Formula

C₂₅H₄₀N₄O₅

Average Molecular Weight

476.618

Monoisotopic Molecular Weight

476.299870404

IUPAC Name

12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadecanoic acid

Traditional Name

12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(CCCCCCCCCCC(O)=O)N(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O

InChI Identifier

InChI=1S/C25H40N4O5/c1-3-4-5-12-15-20(16-13-10-8-6-7-9-11-14-17-23(30)31)28(2)21-18-19-22(29(32)33)25-24(21)26-34-27-25/h18-20H,3-17H2,1-2H3,(H,30,31)

InChI Key

SAAVELCIPHKGJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Benzoxadiazole
Nitro fatty acid
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Amino fatty acid
Heterocyclic fatty acid
Benzenoid
Heteroaromatic compound
Azole
Furazan
Oxadiazole
Amino acid
Organic nitro compound
C-nitro compound
Amino acid or derivatives
Tertiary amine
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic salt
Amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic zwitterion
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	0.0066 g/L	ALOGPS
logP	6.66	ALOGPS
logP	7.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	132.58 m³·mol⁻¹	ChemAxon
Polarizability	54.44 Å³	ChemAxon
Number of Rings	2	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

HMDB0255480

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081114

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid (CFc000235005)

MOL for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D MOL for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D SDF for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D-SDF for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

PDB for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D PDB for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

SMILES for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

INCHI for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

Structure for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D Structure for CFc000235005 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)