1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;(2S,3S)-2,3-dihydroxybutanedioate

2.1.2 InChI

InChI=1S/2C7H15NO3.C4H6O6/c2*1-8(2,3)5-6(9)4-7(10)11;5-1(3(7)8)2(6)4(9)10/h2*6,9H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*6-;1-,2-/m110/s1

2.1.3 InChI Key

GADIJPCDIWZEMB-JYXFNEHESA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C[N+](C)(C)C[C@@H](CC(=O)O)O.C[N+](C)(C)C[C@@H](CC(=O)O)O.[C@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])O

2.2 Create Date

2014-08-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₆N₂O₁₂
Molecular Weight	472.5 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	236
Heavy Atom Count	32
Formal Charge	0
Complexity	262
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;(2S,3S)-2,3-dihydroxybutanedioate