Iron(III) Choline Citrate

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-hydroxyethyl(trimethyl)azanium;iron

2.1.2 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;;/p-3

2.1.3 InChI Key

NYWMIMASXWUUPM-UHFFFAOYSA-K

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Iron(iii)choline Citrate

2.3 Create Date

2009-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₆₃Fe₂N₃O₂₄
Molecular Weight	997.5 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	12
Exact Mass	997.250021 g/mol
Monoisotopic Mass	997.250021 g/mol
Topological Polar Surface Area	466 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	955
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	8

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Synopsis

Chemistry

Iron(III) Choline Citrate