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148051-08-5 | 1,3-Benzenedicarboxamide, N1,N3-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-
CAS No: 148051-08-5 Catalog No: AG001FES MDL No:
Product Description
Catalog Number:
AG001FES
Chemical Name:
1,3-Benzenedicarboxamide, N1,N3-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-
CAS Number:
148051-08-5
Molecular Formula:
C22H26I3N3O10
Molecular Weight:
873.1694
IUPAC Name:
[3-acetyloxy-2-[[3-amino-5-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoyl]amino]propyl] acetate
InChI:
InChI=1S/C22H26I3N3O10/c1-9(29)35-5-13(6-36-10(2)30)27-21(33)15-17(23)16(19(25)20(26)18(15)24)22(34)28-14(7-37-11(3)31)8-38-12(4)32/h13-14H,5-8,26H2,1-4H3,(H,27,33)(H,28,34)
InChI Key:
GUUCJQVOLIWIFP-UHFFFAOYSA-N
SMILES:
CC(=O)OCC(NC(=O)c1c(I)c(C(=O)NC(COC(=O)C)COC(=O)C)c(c(c1I)N)I)COC(=O)C
Properties
Complexity:
789
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
872.875g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
873.174g/mol
Monoisotopic Mass:
872.875g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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