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Chemistry

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Also known as: Choline, salt with 2-propylvaleric acid (1:1), Dpa choline, 13943-50-5, Dipropylacetate de choline [french], Dipropylacetate de choline, Dtxsid00161044
Molecular Formula
C13H30NO3+
Molecular Weight
248.38  g/mol
InChI Key
HEFRTMGTYPWNOT-UHFFFAOYSA-N

Dpa Choline
1 2D Structure

Dpa Choline

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-hydroxyethyl(trimethyl)azanium;2-propylpentanoic acid
2.1.2 InChI
InChI=1S/C8H16O2.C5H14NO/c1-3-5-7(6-4-2)8(9)10;1-6(2,3)4-5-7/h7H,3-6H2,1-2H3,(H,9,10);7H,4-5H2,1-3H3/q;+1
2.1.3 InChI Key
HEFRTMGTYPWNOT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCC(CCC)C(=O)O.C[N+](C)(C)CCO
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Choline, Salt With 2-propylvaleric Acid (1:1)

2. Dpa Choline

3. 13943-50-5

4. Dipropylacetate De Choline [french]

5. Dipropylacetate De Choline

6. Dtxsid00161044

7. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, Salt With 2-propylpentanoic Acid (1:1)

2.3 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 248.38 g/mol
Molecular Formula C13H30NO3+
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass248.22256882 g/mol
Monoisotopic Mass248.22256882 g/mol
Topological Polar Surface Area57.5 Ų
Heavy Atom Count17
Formal Charge1
Complexity140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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