(2-hydroxyethyl)trimethylazanium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate

• ChemBase ID: 108801
• Molecular Formular: C11H21NO8
• Molecular Mass: 295.28634
• Monoisotopic Mass: 295.12671664
• SMILES: C[N+](C)(C)CCO.OC(=O)CC(O)(CC(=O)O)C(=O)[O-]
• Canonical SMILES: OC(=O)CC(C(=O)[O-])(CC(=O)O)O.OCC[N+](C)(C)C
• InChI: InChI=1S/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: WRPUOFKIGGWQIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate
• IUPAC Traditional name: choline 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate
• Synonyms: CHOLINE DIHYDROGEN CITRATE

Database IDs

• CAS Number: 77-91-8
• PubChem SID: 162094660
• PubChem CID: 66170

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 46.461 cm^3
• Polarizability: 14.359511 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208778

MP Biomedicals Rare Chemical collection