CAS 1336-80-7|tris(choline) 4-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-(2-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]ox...

General Information

Structure

Molecular Formula

C₃₃H₅₇Fe₂N₃O₂₄

Molecular Mass

991.50138

Exact Mass

991.20307472

Charge

InChI

InChI=1S/3C6H8O7.3C5H14NO.2Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3;;/q;;;3*+1;2*+3/p-9

InChIKey

VUAWANNGJIVEQA-UHFFFAOYSA-E

Canonic Smiles

O=C(CC(C(=O)[O-])(CC(=O)O[Fe]1OC(=O)CC(C(=O)O1)(O)CC(=O)[O-])O)O[Fe]1OC(=O)CC(C(=O)O1)(O)CC(=O)[O-].OCC[N+](C)(C)C.OCC[N+](C)(C)C.OCC[N+](C)(C)C

Isomeric Smiles

C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(CC(=O)O[Fe]1OC(=O)CC(O)(CC(=O)[O-])C(=O)O1)(CC(=O)O[Fe]1OC(=O)CC(O)(CC(=O)[O-])C(=O)O1)C(=O)[O-]

Calculated Properties

JChem

Acid pKa

2.315093

H Acceptors

H Donor

LogD (pH = 5.5)

-10.7477255

LogD (pH = 7.4)

-13.920948

Log P

-3.0994

Molar Refractivity

133.8174

Polarizability

48.81979

Polar Surface Area

338.88

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Iron choline citrateFERRIC CHOLINE CITRATE

IUPAC name

tris((2-hydroxyethyl)trimethylazanium) 4-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-(2-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-oxoethyl)-2-hydroxy-4-oxobutanoate

IUPAC Traditional name

tris(choline) 4-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-(2-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-oxoethyl)-2-hydroxy-4-oxobutanoate

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers

Properties