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129-57-7 | Benzoic acid, 2,4,6-triiodo-3,5-bis[(1-oxopropyl)amino]-, sodium salt (1:1)
CAS No: 129-57-7 Catalog No: AG000YRC MDL No:
Product Description
Catalog Number:
AG000YRC
Chemical Name:
Benzoic acid, 2,4,6-triiodo-3,5-bis[(1-oxopropyl)amino]-, sodium salt (1:1)
CAS Number:
129-57-7
Molecular Formula:
C13H12I3N2NaO4
Molecular Weight:
663.9486
IUPAC Name:
sodium;2,4,6-triiodo-3,5-bis(propanoylamino)benzoate
InChI:
InChI=1S/C13H13I3N2O4.Na/c1-3-5(19)17-11-8(14)7(13(21)22)9(15)12(10(11)16)18-6(20)4-2;/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22);/q;+1/p-1
InChI Key:
MEMHCDLRPADYQY-UHFFFAOYSA-M
SMILES:
CCC(=O)Nc1c(I)c(NC(=O)CC)c(c(c1I)C(=O)[O-])I.[Na+]
UNII:
3XJY028PJZ
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
663.783g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
663.952g/mol
Monoisotopic Mass:
663.783g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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