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67093-13-4

67093-13-4 | 3-ACETAMIDO-5-ACETAMIDOMETHYL-2,4,6-TRIIODOBENZOIC ACID 2,3-DIHYDROXYPROPYL ESTER

CAS No: 67093-13-4 Catalog No: AG00648L MDL No:

Product Description

Catalog Number:
AG00648L
Chemical Name:
3-ACETAMIDO-5-ACETAMIDOMETHYL-2,4,6-TRIIODOBENZOIC ACID 2,3-DIHYDROXYPROPYL ESTER
CAS Number:
67093-13-4
Molecular Formula:
C15H17I3N2O6
Molecular Weight:
702.0187
IUPAC Name:
2,3-dihydroxypropyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
InChI:
InChI=1S/C15H17I3N2O6/c1-6(22)19-3-9-11(16)10(15(25)26-5-8(24)4-21)13(18)14(12(9)17)20-7(2)23/h8,21,24H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChI Key:
NJAUFVDIJIFKIM-UHFFFAOYSA-N
SMILES:
OCC(COC(=O)c1c(I)c(CNC(=O)C)c(c(c1I)NC(=O)C)I)O

Properties

Complexity:
524  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
701.822g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
702.022g/mol
Monoisotopic Mass:
701.822g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  

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