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2,4,6-Trinitrophenol--N,N'-[sulfinyldi(ethane-2,1-diyl)]bis(N-ethylethan-1-amine) (1/1)

PubChem CID
54600224
Structure
2,4,6-Trinitrophenol--N,N'-[sulfinyldi(ethane-2,1-diyl)]bis(N-ethylethan-1-amine) (1/1)_small.png
Molecular Formula
Synonyms
  • 13921-24-9
  • DTXSID80712917
  • NSC96492
  • NSC-96492
  • 2,4,6-Trinitrophenol--N,N'-[sulfinyldi(ethane-2,1-diyl)]bis(N-ethylethan-1-amine) (1/1)
Molecular Weight
477.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2011-12-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,4,6-Trinitrophenol--N,N'-[sulfinyldi(ethane-2,1-diyl)]bis(N-ethylethan-1-amine) (1/1).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

2-[2-(diethylamino)ethylsulfinyl]-N,N-diethylethanamine;2,4,6-trinitrophenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H28N2OS.C6H3N3O7/c1-5-13(6-2)9-11-16(15)12-10-14(7-3)8-4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-12H2,1-4H3;1-2,10H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MIKZWEULUUGMBC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCN(CC)CCS(=O)CCN(CC)CC.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

C18H31N5O8S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

13921-24-9

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 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
477.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
477.18933414 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
477.18933414 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
200 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
453
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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 Biological Test Results

6.1 BioAssay Results

7 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    2,4,6-Trinitrophenol--N,N'-[sulfinyldi(ethane-2,1-diyl)]bis(N-ethylethan-1-amine) (1/1)
    https://comptox.epa.gov/dashboard/DTXSID80712917
  3. Wikidata
    2,4,6-Trinitrophenol--N,N'-[sulfinyldi(ethane-2,1-diyl)]bis(N-ethylethan-1-amine) (1/1)
    https://www.wikidata.org/wiki/Q82649015
  4. PubChem
  5. NCBI
CONTENTS