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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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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

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 Formula	C₁₃H₃₀NO₃+
Molecular Weight	248.38 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	248.22256882 g/mol
Monoisotopic Mass	248.22256882 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	17
Formal Charge	1
Complexity	140
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2