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Dimethyl-bis(prop-2-enyl)azanium;2-hydroxypropyl prop-2-enoate;prop-2-enoic acid;chloride

PubChem CID
172078
Structure
Dimethyl-bis(prop-2-enyl)azanium;2-hydroxypropyl prop-2-enoate;prop-2-enoic acid;chloride_small.png
Molecular Formula
Molecular Weight
363.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Dimethyl-bis(prop-2-enyl)azanium;2-hydroxypropyl prop-2-enoate;prop-2-enoic acid;chloride.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

dimethyl-bis(prop-2-enyl)azanium;2-hydroxypropyl prop-2-enoate;prop-2-enoic acid;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C8H16N.C6H10O3.C3H4O2.ClH/c1-5-7-9(3,4)8-6-2;1-3-6(8)9-4-5(2)7;1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;3,5,7H,1,4H2,2H3;2H,1H2,(H,4,5);1H/q+1;;;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

LTADJAVSIKAVGJ-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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

2.2 Molecular Formula

C17H30ClNO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.2 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
363.1812508 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
363.1812508 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
83.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
256
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
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
4
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 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/
    2-Propen-1-aminium, N,N-dimethyl-N-2-propen-1-yl-, chloride (1:1), polymer with 2-hydroxypropyl 2-propenoate and 2-propenoic acid
    https://commonchemistry.cas.org/detail?cas_rn=67990-40-3
  2. Wikidata
    N,N-Dimethyl-N-(prop-2-en-1-yl)prop-2-en-1-aminium prop-2-enoate--2-hydroxypropyl prop-2-enoate--hydrogen chloride (1/1/1/1)
    https://www.wikidata.org/wiki/Q82975651
  3. PubChem
  4. EPA Substance Registry Services
CONTENTS