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Acetamide, N,N'-ethylenebis((bis(2-chloroethyl)amino)-, dihydrochloride

PubChem CID
15544
Structure
Acetamide, N,N'-ethylenebis((bis(2-chloroethyl)amino)-, dihydrochloride_small.png
Molecular Formula
Synonyms
  • N,N'-Ethylenebis((bis(2-chloroethyl)amino)acetamide) dihydrochloride
  • ACETAMIDE, N,N'-ETHYLENEBIS((BIS(2-CHLOROETHYL)AMINO)-, DIHYDROCHLORIDE
  • N,N'-Ethylene-2,2'-bis(bis(2-chloroethyl)amino)bisacetamide dihydrochloride
  • 1697-05-8
Molecular Weight
497.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetamide, N,N'-ethylenebis((bis(2-chloroethyl)amino)-, dihydrochloride.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported atom valence, too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[2-[[2-[bis(2-chloroethyl)azaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-bis(2-chloroethyl)azanium;dichloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H26Cl4N4O2.2ClH/c15-1-7-21(8-2-16)11-13(23)19-5-6-20-14(24)12-22(9-3-17)10-4-18;;/h1-12H2,(H,19,23)(H,20,24);2*1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C(CNC(=O)C[NH+](CCCl)CCCl)NC(=O)C[NH+](CCCl)CCCl.[Cl-].[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H28Cl6N4O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1697-05-8

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
497.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
496.031392 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
494.034342 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
67.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
307
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
3
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
    Acetamide, N,N'-ethylenebis((bis(2-chloroethyl)amino)-, dihydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001697058
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. Wikidata
    N,N'-(Ethane-1,2-diyl)bis{2-[bis(2-chloroethyl)amino]ethanimidic acid}--hydrogen chloride (1/2)
    https://www.wikidata.org/wiki/Q82913869
  3. PubChem
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