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101651-76-7 | Acetic acid, 2-[2-[3-(acetylamino)-2,4,6-triiodophenoxy]ethoxy]-, sodium salt (1:1)
CAS No: 101651-76-7 Catalog No: AG000520 MDL No:
Product Description
Catalog Number:
AG000520
Chemical Name:
Acetic acid, 2-[2-[3-(acetylamino)-2,4,6-triiodophenoxy]ethoxy]-, sodium salt (1:1)
CAS Number:
101651-76-7
Molecular Formula:
C12H11I3NNaO5
Molecular Weight:
652.9226
IUPAC Name:
sodium;2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]acetate
InChI:
InChI=1S/C12H12I3NO5.Na/c1-6(17)16-11-7(13)4-8(14)12(10(11)15)21-3-2-20-5-9(18)19;/h4H,2-3,5H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1
InChI Key:
OHIGQUQBQWXEDW-UHFFFAOYSA-M
SMILES:
[O-]C(=O)COCCOc1c(I)cc(c(c1I)NC(=O)C)I.[Na+]
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
652.767g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
652.925g/mol
Monoisotopic Mass:
652.767g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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