Cholinesalicylate

CAT: 0926-FC150497-01Size: 0.1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FC150497-01Size:0.1 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2016-36-6

MDL Number

MFCD00242760

Smiles

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

Molecular Formula

C12H19NO4

Molecular Weight

241.28 g/mol

Controlled

Chemical Information

Choline Salicylate

Choline salicylate is a hydroxybenzoic acid. It is functionally related to a salicylic acid.

CAS Number	2016-36-6
PubChem CID	54686350
IUPAC Name	2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium
Molecular Formula	C12H19NO4
Molecular Weight	241.28
Topological Polar Surface Area	80.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	179

SMILES

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

InChI

InChI=1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1

InChIKey

UDKCHVLMFQVBAA-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 2016-36-6

CID: 54686350

Formula: C12H19NO4

MW: 241.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	241.28
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	241.13140809
Monoisotopic Mass	241.13140809
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	179
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
Compound Is Canonicalized	Yes