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Ioversol

CAT: 0926-FI24641-05Size: 0.25 gDry Ice: NoHazardous: No
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CAT#:0926-FI24641-05Size:0.25 g
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CAS Number
87771-40-2
Synonyms
N, N'-bis (2,3-dihydroxypropyl) -5-[ (hydroxyacetyl) (2-hydroxyethyl) amino]-2
MDL Number
MFCD00867959
Smiles
C (CO) N (C1=C (C (=C (C (=C1I) C (=O) NCC (CO) O) I) C (=O) NCC (CO) O) I) C (=O) CO
Molecular Formula
C18H24I3N3O9
Molecular Weight
807.11 g/mol
Controlled
No

Chemical Information

Ioversol

Ioversol is an amidobenzoic acid.

CAS Number87771-40-2
PubChem CID3741
IUPAC Name1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular FormulaC18H24I3N3O9
Molecular Weight807.1
XLogP-3
Topological Polar Surface Area200
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity623
SMILES
C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
InChI
InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
InChIKey
AMDBBAQNWSUWGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ioversol
CAS: 87771-40-2
CID: 3741
Formula: C18H24I3N3O9
MW: 807.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight807.1
XLogP3-3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass806.8647
Monoisotopic Mass806.8647
Topological Polar Surface Area200 Ų
Heavy Atom Count33
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
014935Ioversol
A13097-500Ioversol 500mg

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