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Iohexol EP Impurity E

CAT: 1596-AR-I01581-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I01581-01Size:10 Units
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CAS Number
2727061-52-9
Synonyms
N1- (2- (2,3-dihydroxypropoxy) -3-hydroxypropyl) -N3- (2,3-dihydroxypropyl) -5- (N- (2,3-dihydroxypropyl) acetamido) -2,4,6-triiodoisophthalamide; 5-[Acetyl (2,3-dihydroxypropyl) amino]-N-[2- (2,3-dihydroxypropoxy) -3-hydroxypropyl]-N′- (2,3-dihydroxypropyl) -2,4,6-triiodobenzene-1,3-dicarboxamide; Iodixanol Impurity 3
Molecular Formula
C22H32I3N3O11
Molecular Weight
895.23
API Name
Iohexol

Chemical Information

Iohexol EP Impurity E
CAS Number2727061-52-9
PubChem CID139033208
IUPAC Name5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-[2-(2,3-dihydroxypropoxy)-3-hydroxypropyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular FormulaC22H32I3N3O11
Molecular Weight895.2
XLogP-3.8
Topological Polar Surface Area229
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count39
Formal Charge0
Complexity787
SMILES
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)OCC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C22H32I3N3O11/c1-10(33)28(4-12(35)6-30)20-18(24)15(21(37)26-2-11(34)5-29)17(23)16(19(20)25)22(38)27-3-14(8-32)39-9-13(36)7-31/h11-14,29-32,34-36H,2-9H2,1H3,(H,26,37)(H,27,38)
InChIKey
DCSIAVJUBAOCSN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iohexol EP Impurity E
CAS: 2727061-52-9
CID: 139033208
Formula: C22H32I3N3O11
MW: 895.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight895.2
XLogP3-3.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass894.9171
Monoisotopic Mass894.9171
Topological Polar Surface Area229 Ų
Heavy Atom Count39
Formal Charge0
Complexity787
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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