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2D Structure
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

2D Structure

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 Weight 309.27 g/mol
Molecular Formula C11H19NO9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass309.10598118 g/mol
Monoisotopic Mass309.10598118 g/mol
Topological Polar Surface Area172 Ų
Heavy Atom Count21
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2