chempirical

Ioversol

C18H24I3N3O9CAS 87771-40-2807.12 g/mol

Open in Covalent MOL file
OHONHOIONHOHOHIOHNOHHOI
AlcoholAmideAryl halide

Properties

Molecular formula
C18H24I3N3O9
Molar mass
807.12 g/mol
Exact mass
806.8647 Da
logP
-0.87Crippen estimate
Polar surface area
206.9 Ų
H-bond donors / acceptors
8 / 9
Rotatable bonds
12

Identifiers

CAS number
87771-40-2
SMILES
O=C(CO)N(CCO)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChIKey
AMDBBAQNWSUWGN-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-
  • 1,3-Benzenedicarboxamide, N,N′-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-
  • N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide
  • MP 328
  • Optiray 320
  • Optiray
  • P 530
  • P 530 (Contrast agent)
  • 1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

Work with Ioversol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Iomeprol78649-41-970 % similar Iohexol66108-95-061 % similar Iodixanol92339-11-261 % similar 5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide76801-93-956 % similar 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-749 % similar Iopromide73334-07-342 % similar N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide76820-34-334 % similar Iopamidol60166-93-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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