Betaine, salicylate

Synopsis, Chemistry

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Also known as: Betaine, salicylate, 17671-53-3, Drf395f9ay, (carboxymethyl)trimethylammonium salicylate, Methanaminium, 1-carboxy-n,n,n-trimethyl-, 2-hydroxybenzoate (1:1), Benzoic acid, 2-hydroxy-, ion(1-), 1-carboxy-n,n,n-trimethylmethanaminium

Molecular Formula

C₁₂H₁₇NO₅

Molecular Weight

255.27 g/mol

InChI Key

CFXSFDXXYYHZFU-UHFFFAOYSA-N

FDA UNII

DRF395F9AY

1 2D Structure

Betaine, salicylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

carboxymethyl(trimethyl)azanium;2-carboxyphenolate

2.1.2 InChI

InChI=1S/C7H6O3.C5H11NO2/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5(7)8/h1-4,8H,(H,9,10);4H2,1-3H3

2.1.3 InChI Key

CFXSFDXXYYHZFU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C[N+](C)(C)CC(=O)O.C1=CC=C(C(=C1)C(=O)O)[O-]

2.2 Other Identifiers

2.2.1 UNII

DRF395F9AY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Betaine, Salicylate

2. 17671-53-3

3. Drf395f9ay

4. (carboxymethyl)trimethylammonium Salicylate

5. Methanaminium, 1-carboxy-n,n,n-trimethyl-, 2-hydroxybenzoate (1:1)

6. Benzoic Acid, 2-hydroxy-, Ion(1-), 1-carboxy-n,n,n-trimethylmethanaminium

7. Methanaminium, 1-carboxy-n,n,n-trimethyl-, Salt With 2-hydroxybenzoic Acid (1:1)

8. Carboxymethyl(trimethyl)azanium;2-carboxyphenolate

9. Unii-drf395f9ay

10. Betaine Salicylate [inci]

11. Dtxsid60170177

12. Q27276570

13. (carboxymethyl)trimethylazanium 2-carboxybenzen-1-olate

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇NO₅
Molecular Weight	255.27 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	255.11067264 g/mol
Monoisotopic Mass	255.11067264 g/mol
Topological Polar Surface Area	97.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	226
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