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85-16-5 | 3,5-Dipropionamido-2,4,6-triiodobenzoic acid
CAS No: 85-16-5 Catalog No: AG004MXI MDL No:
Product Description
Catalog Number:
AG004MXI
Chemical Name:
3,5-Dipropionamido-2,4,6-triiodobenzoic acid
CAS Number:
85-16-5
Molecular Formula:
C13H13I3N2O4
Molecular Weight:
641.9667
IUPAC Name:
2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid
InChI:
InChI=1S/C13H13I3N2O4/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)
InChI Key:
OIXRDAZPDINJPT-UHFFFAOYSA-N
SMILES:
CCC(=O)Nc1c(I)c(NC(=O)CC)c(c(c1I)C(=O)O)I
UNII:
3CD7R3856C
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
641.801g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
641.97g/mol
Monoisotopic Mass:
641.801g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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