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Iopamidol 100mg

CAT: 0628-A16009-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A16009-100Size:100 mg
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CAS Number
60166-93-0

Chemical Information

Iopamidol

Iopamidol is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a xenobiotic, a radioopaque medium and an environmental contaminant. It is an organoiodine compound, a pentol and a benzenedicarboxamide.

CAS Number60166-93-0
PubChem CID65492
IUPAC Name1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular FormulaC17H22I3N3O8
Molecular Weight777.1
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
C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)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
InChIKey
XQZXYNRDCRIARQ-LURJTMIESA-N
Chemical Structure
2D Structure
2D structure of Iopamidol
CAS: 60166-93-0
CID: 65492
Formula: C17H22I3N3O8
MW: 777.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight777.1
XLogP3-2.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass776.8541
Monoisotopic Mass776.8541
Topological Polar Surface Area188 Ų
Heavy Atom Count31
Formal Charge0
Complexity583
Isotope Atom Count0
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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