magnesium(2+) ion 2-(2-{[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-oxoethyl)-2-hydroxybutanedioate

• ChemBase ID: 811327
• Molecular Formular: C13H20MgNO9+
• Molecular Mass: 358.6042
• Monoisotopic Mass: 358.09884793
• SMILES: OC(CC(=O)OC(C[N+](C)(C)C)CC(=O)O)(CC(=O)[O-])C(=O)[O-].[Mg+2]
• Canonical SMILES: OC(=O)CC(C[N+](C)(C)C)OC(=O)CC(C(=O)[O-])(CC(=O)[O-])O.[Mg+2]
• InChI: InChI=1S/C13H21NO9.Mg/c1-14(2,3)7-8(4-9(15)16)23-11(19)6-13(22,12(20)21)5-10(17)18;/h8,22H,4-7H2,1-3H3,(H2-,15,16,17,18,20,21);/q;+2/p-1
• InChIKey: YBDCCTIHUMWPMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion 2-(2-{[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-oxoethyl)-2-hydroxybutanedioate
• IUPAC Traditional name: magnesium(2+) ion 2-(2-{[1-carboxy-3-(trimethylammonio)propan-2-yl]oxy}-2-oxoethyl)-2-hydroxybutanedioate
• Synonyms: L-CARNITINE MAGNESIUM CITRATE

Database IDs

• CAS Number: 134620-06-7

CALCULATED PROPERTIES

• Acid pKa: 3.1055262
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -7.180969
• LogD (pH = 7.4): -10.586173
• Log P: -5.5457225
• Molar Refractivity: 106.4541 cm^3
• Polarizability: 29.242594 Å^3
• Polar Surface Area: 164.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%