(2S-trans)-((N,N'-1,2-ethanediylbis(N-(carboxymethyl)glycinato))-Calciate
[CAS# 100333-50-4]

Identification

• Name: (2S-trans)-((N,N'-1,2-ethanediylbis(N-(carboxymethyl)glycinato))-Calciate
• Synonyms: Dicalcium; Disodium; (2R)-2-Amino-3-Sulfanyl-Propanoic Acid; 2-[2-[Bis(2-Oxido-2-Oxo-Ethyl)Amino]Ethyl-(2-Oxido-2-Oxo-Ethyl)Amino]Acetate; (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoate; Dicalcium
• Molecular Formula: C₂₅H₄₁Ca₂N₃Na₂O₂₄S
• Molecular Weight: 925.80
• CAS Registry Number: 100333-50-4
• SMILES: N(CCN(CC([O-])=O)CC([O-])=O)(CC([O-])=O)CC([O-])=O.[C@H](O)([C@H](O)[C@H](O)CO)[C@@H](O)C([O-])=O.[C@H](O)([C@H](O)[C@H](O)CO)[C@@H](O)C([O-])=O.[C@@H](N)(C(=O)O)CS.[Ca++].[Na+].[Na+].[Ca++]
• InChI: 1S/C10H16N2O8.2C6H12O7.C3H7NO2S.2Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2*7-1-2(8)3(9)4(10)5(11)6(12)13;4-2(1-7)3(5)6;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*2-5,7-11H,1H2,(H,12,13);2,7H,1,4H2,(H,5,6);;;;/q;;;;2*+2;2*+1/p-6/t;2*2-,3-,4+,5-;2-;;;;/m.110..../s1
• InChIKey: IGBSZWIFNGNJMK-GVGSFCBVSA-H

Properties

• Boiling point: 614.2°C at 760 mmHg (Cal.)
• Flash point: 325.2°C (Cal.)