4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO (CHEBI:44491)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO

ChEBI ID	CHEBI:44491

Definition	A C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF).

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

more structures >>

Formula

C17H27N6O5

Net Charge

Average Mass

395.43350

Monoisotopic Mass

395.20429

InChI

InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3

InChIKey

YKHCZDZMODGNFT-UHFFFAOYSA-N

SMILES

CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O

Roles Classification
Biological Role(s):	epitope The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.

ChEBI Ontology
Outgoing	4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO (CHEBI:44491) has functional parent TEMPO (CHEBI:32849) 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO (CHEBI:44491) has role epitope (CHEBI:53000) 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO (CHEBI:44491) is a C-nitro compound (CHEBI:35716) 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO (CHEBI:44491) is a aminopiperidine (CHEBI:48588) 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO (CHEBI:44491) is a aminoxyls (CHEBI:39477)

IUPAC Name

[4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-yl]oxidanyl

Synonyms	Sources
N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE	PDBeChem
N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine	PDB

Citation	Type	Source
1920408	PubMed citation	Europe PMC

Last Modified

13 September 2019