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2-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)hexanamide picrate

PubChem CID
56765
Structure
2-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)hexanamide picrate_small.png
Molecular Formula
Synonyms
  • 2-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)hexanamide picrate
  • HEXANAMIDE, 2-(DIMETHYLAMINO)-N-(3,4-DIMETHYL-5-ISOXAZOLYL)-, PICRATE
Molecular Weight
482.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)hexanamide picrate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-1-oxohexan-2-yl]-dimethylazanium;2,4,6-trinitrophenolate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C13H23N3O2.C6H3N3O7/c1-6-7-8-11(16(4)5)12(17)14-13-9(2)10(3)15-18-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H,6-8H2,1-5H3,(H,14,17);1-2,10H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KZEHVFUOOTZBAJ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCC(C(=O)NC1=C(C(=NO1)C)C)[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H26N6O9
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

94440-40-1

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
482.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
482.17612643 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
482.17612643 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
220 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
563
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Hexanamide, 2-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-, picrate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0094440401
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. Wikidata
    2-(Dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)hexanimidic acid--2,4,6-trinitrophenol (1/1)
    https://www.wikidata.org/wiki/Q82886545
  3. PubChem
  4. NCBI
CONTENTS