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Chemistry

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Also known as: 2-(trimethylammonio)acetate compound with 2-hydroxypropane-1,2,3-tricarboxylic acid (1:1), 2-(trimethylammonio)acetate compound with 2-hydroxy-propane-1,2,3-tricarboxylic acid (1:1), Betainecitrate, Schembl379528, Betaine citric acid (1:1) adduct, Mfcd06411579

Molecular Formula

C₁₁H₁₉NO₉

Molecular Weight

309.27 g/mol

InChI Key

YKXUOESQDCXGIW-UHFFFAOYSA-N

1 2D Structure

Betaine Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid;2-(trimethylazaniumyl)acetate

2.1.2 InChI

InChI=1S/C6H8O7.C5H11NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5(7)8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H2,1-3H3

2.1.3 InChI Key

YKXUOESQDCXGIW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C[N+](C)(C)CC(=O)[O-].C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-(trimethylammonio)acetate Compound With 2-hydroxypropane-1,2,3-tricarboxylic Acid (1:1)

2. 2-(trimethylammonio)acetate Compound With 2-hydroxy-propane-1,2,3-tricarboxylic Acid (1:1)

3. Betainecitrate

4. Schembl379528

5. Betaine Citric Acid (1:1) Adduct

6. Mfcd06411579

7. Akos015917630

8. Ds-3815

9. Cs-0196866

2.3 Create Date

2010-10-11

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₉NO₉
Molecular Weight	309.27 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	309.10598118 g/mol
Monoisotopic Mass	309.10598118 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	315
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