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Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium;dichloride

PubChem CID
44148891
Structure
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium;dichloride_small.png
Molecular Formula
Molecular Weight
534.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-08-20
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium;dichloride.png

1.2 3D Status

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

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium;dichloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H20NO2.C8H16NO2.C3H5NO.2ClH/c1-4-14(16)17-11-10-15(2,3)12-13-8-6-5-7-9-13;1-5-8(10)11-7-6-9(2,3)4;1-2-3(4)5;;/h4-9H,1,10-12H2,2-3H3;5H,1,6-7H2,2-4H3;2H,1H2,(H2,4,5);2*1H/q2*+1;;;/p-2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

TUFDTARQYXQBNN-UHFFFAOYSA-L
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C[N+](C)(C)CCOC(=O)C=C.C[N+](C)(CCOC(=O)C=C)CC1=CC=CC=C1.C=CC(=O)N.[Cl-].[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H41Cl2N3O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
534.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
533.2423268 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
533.2423268 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
95.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
460
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
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
5
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Classification

7.1 EPA Substance Registry Services Tree

8 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/
    Benzenemethanaminium, N,N-dimethyl-N-[2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1), polymer with 2-propenamide and N,N,N-trimethyl-2-[(1-oxo-2-propen-1-yl)oxy]ethanaminium chloride (1:1)
    https://commonchemistry.cas.org/detail?cas_rn=108388-79-0
  2. PubChem
  3. EPA Substance Registry Services
CONTENTS