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Einecs 282-974-9

PubChem CID
44148426
Structure
Einecs 282-974-9_small.png
Molecular Formula
Synonyms
  • EINECS 282-974-9
  • 84501-55-3
  • (Z)-N-Methyl-N-(1-oxo-9-octadecenyl)glycine, compound with N-(2-aminoethyl)-N'-(2-((2-aminoethyl)amino)ethyl)ethyl-1,2-diamine
Molecular Weight
542.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2009-08-20
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Einecs 282-974-9.png

1.2 3D Status

Conformer generation is disallowed since too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C21H39NO3.C8H23N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;9-1-3-11-5-7-13-8-6-12-4-2-10/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);11-13H,1-10H2/b11-10-;
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

NYPXEIJBDRCBCH-GMFCBQQYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.C(CNCCNCCNCCN)N
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C29H62N6O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
542.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
542.48833986 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
542.48833986 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
146Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
445
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
1
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 Classification

6.1 ChemIDplus

7 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Glycine, N-methyl-N-(1-oxo-9-octadecenyl)-, (Z)-, compd. with N-(2-aminoethyl)-N′-[2-[(2-aminoethyl)amino]ethyl]-1,2-ethanediamine
    https://commonchemistry.cas.org/detail?cas_rn=84501-55-3
  2. ChemIDplus
    (Z)-N-Methyl-N-(1-oxo-9-octadecenyl)glycine, compound with N-(2-aminoethyl)-N'-(2-((2-aminoethyl)amino)ethyl)ethyl-1,2-diamine
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0084501553
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    (Z)-N-methyl-N-(1-oxo-9-octadecenyl)glycine, compound with N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]ethyl-1,2-diamine
    https://echa.europa.eu/substance-information/-/substanceinfo/100.075.408
  4. PubChem
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