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Iopamidol-d8

CAT: 0024-sc-488933Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-488933Size:1 mg
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CAS Number
1795778-90-3

Chemical Information

Iopamidol-d8
CAS Number1795778-90-3
PubChem CID71749521
IUPAC Name5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodo-1-N,3-N-bis(1,1,3,3-tetradeuterio-1,3-dihydroxypropan-2-yl)benzene-1,3-dicarboxamide
Molecular FormulaC17H22I3N3O8
Molecular Weight785.1
XLogP-2.4
Topological Polar Surface Area188
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity583
SMILES
[2H]C([2H])(C(C([2H])([2H])O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)[C@H](C)O)I)C(=O)NC(C([2H])([2H])O)C([2H])([2H])O)I)O
InChI
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1/i2D2,3D2,4D2,5D2
InChIKey
XQZXYNRDCRIARQ-ZESHZVJFSA-N
Chemical Structure
2D Structure
2D structure of Iopamidol-d8
CAS: 1795778-90-3
CID: 71749521
Formula: C17H22I3N3O8
MW: 785.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight785.1
XLogP3-2.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass784.9043
Monoisotopic Mass784.9043
Topological Polar Surface Area188 Ų
Heavy Atom Count31
Formal Charge0
Complexity583
Isotope Atom Count8
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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