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Iodixanol EP Impurity E

CAT: 1299-RM-I042405-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I042405-02Size:25 mg
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CAS Number
255376-57-9
Synonyms
5- (N- (3- (N- (3-carbamoyl-5- ((2,3-dihydroxypropyl) carbamoyl) -2,4,6-triiodophenyl) acetamido) -2-hydroxypropyl) acetamido) -N1, N3-bis (2,3-dihydroxypropyl) -2,4,6-triiodoisophthalamide
Molecular Formula
C32H38I6N6O13
Molecular Weight
1476.1
Target Alternative Name
Iodixanol
Product Name Synonym
5- (N- (3- (N- (3-carbamoyl-5- ((2,3-dihydroxypropyl) carbamoyl) -2,4,6-triiodophenyl) acetamido) -2-hydroxypropyl) acetamido) -N1, N3-bis (2,3-dihydroxypropyl) -2,4,6-triiodoisophthalamide

Chemical Information

5-(Acetyl(3-(acetyl(3-carbamoyl-5-((2,3-dihydroxypropyl)carbamoyl)-2,4,6-triiodophenyl)amino)-2-hydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CAS Number255376-57-9
PubChem CID71315612
IUPAC Name5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular FormulaC32H38I6N6O13
Molecular Weight1476.1
XLogP-2.5
Topological Polar Surface Area313
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count57
Formal Charge0
Complexity1370
SMILES
CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)N)I
InChI
InChI=1S/C32H38I6N6O13/c1-11(48)43(27-23(35)17(29(39)54)21(33)18(24(27)36)30(55)40-3-13(50)8-45)6-16(53)7-44(12(2)49)28-25(37)19(31(56)41-4-14(51)9-46)22(34)20(26(28)38)32(57)42-5-15(52)10-47/h13-16,45-47,50-53H,3-10H2,1-2H3,(H2,39,54)(H,40,55)(H,41,56)(H,42,57)
InChIKey
ODLMOUNYBXWCKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(Acetyl(3-(acetyl(3-carbamoyl-5-((2,3-dihydroxypropyl)carbamoyl)-2,4,6-triiodophenyl)amino)-2-hydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CAS: 255376-57-9
CID: 71315612
Formula: C32H38I6N6O13
MW: 1476.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1476.1
XLogP3-2.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass1475.6765
Monoisotopic Mass1475.6765
Topological Polar Surface Area313 Ų
Heavy Atom Count57
Formal Charge0
Complexity1370
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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