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2D Structure
Also known as: Dimethyl hexanediimidate, 13139-70-3, Dimethyl adipinamidate, Hexanediimidic acid, dimethyl ester, Adipimidic acid, dimethyl ester, 1nmy8k60ou
Molecular Formula
C8H16N2O2
Molecular Weight
172.22  g/mol
InChI Key
ZLFRJHOBQVVTOJ-UHFFFAOYSA-N
FDA UNII
1NMY8K60OU

Bifunctional cross-linking agent that links covalently free amino groups of proteins or polypeptides, including those in cell membranes. It is used as reagent or fixative in immunohistochemistry and is a proposed antisickling agent.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dimethyl hexanediimidate
2.1.2 InChI
InChI=1S/C8H16N2O2/c1-11-7(9)5-3-4-6-8(10)12-2/h9-10H,3-6H2,1-2H3
2.1.3 InChI Key
ZLFRJHOBQVVTOJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=N)CCCCC(=N)OC
2.2 Other Identifiers
2.2.1 UNII
1NMY8K60OU
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Adipimate, Dimethyl

2. Adipimidate, Dimethyl

3. Adipinamidate, Dimethyl

4. Dimethyl Adipimate

5. Dimethyl Adipinamidate

2.3.2 Depositor-Supplied Synonyms

1. Dimethyl Hexanediimidate

2. 13139-70-3

3. Dimethyl Adipinamidate

4. Hexanediimidic Acid, Dimethyl Ester

5. Adipimidic Acid, Dimethyl Ester

6. 1nmy8k60ou

7. Unii-1nmy8k60ou

8. Brn 2437645

9. Dimethyl Adipinimidate

10. Adipimidic Acid Dimethyl

11. Dimethyl Hexanediimidoate #

12. Schembl44180

13. 1,6-dimethyl Hexanedicarboximidate

14. Dtxsid901319059

15. Akos006228267

16. Zinc100006525

17. Hexanediimidic Acid, 1,6-dimethyl Ester

18. Q27252652

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 172.22 g/mol
Molecular Formula C8H16N2O2
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass172.121177757 g/mol
Monoisotopic Mass172.121177757 g/mol
Topological Polar Surface Area66.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity139
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Antisickling Agents

Agents used to prevent or reverse the pathological events leading to sickling of erythrocytes in sickle cell conditions. (See all compounds classified as Antisickling Agents.)


Indicators and Reagents

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)