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Iodixanol

CAT: 1299-RM-I042400-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I042400-01Size:10 mg
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CAS Number
92339-11-2
Synonyms
5,5'- ((2-hydroxypropane-1,3-diyl) bis (acetylazanediyl) ) bis (N1, N3-bis (2,3-dihydroxypropyl) -2,4,6-triiodoisophthalamide)
Molecular Formula
C35H44I6N6O15
Molecular Weight
1550.18
Target Alternative Name
Iodixanol
Product Name Synonym
5,5'- ((2-hydroxypropane-1,3-diyl) bis (acetylazanediyl) ) bis (N1, N3-bis (2,3-dihydroxypropyl) -2,4,6-triiodoisophthalamide)

Chemical Information

Iodixanol

Iodixanol is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.

CAS Number92339-11-2
PubChem CID3724
IUPAC Name5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular FormulaC35H44I6N6O15
Molecular Weight1550.2
XLogP-3.4
Topological Polar Surface Area339
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Heavy Atom Count62
Formal Charge0
Complexity1330
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)NCC(CO)O)I
InChI
InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
InChIKey
NBQNWMBBSKPBAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iodixanol
CAS: 92339-11-2
CID: 3724
Formula: C35H44I6N6O15
MW: 1550.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1550.2
XLogP3-3.4
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass1549.7133
Monoisotopic Mass1549.7133
Topological Polar Surface Area339 Ų
Heavy Atom Count62
Formal Charge0
Complexity1330
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

Alternative Products

CatalogName
HY-B1426-01Iodixanol
WGA89773-01Cyclic iodixanol
HY-B1426RIodixanol (Standard)
TRC-D198945-25MGDeacetyl Iodixanol
I3910Iodixanol (60%)
A17560-500Iodixanol 500mg

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