chempirical

Iohexol

C19H26I3N3O9CAS 66108-95-0821.14 g/mol

Open in Covalent MOL file
ONHOHOIONHOHOHIOHNOHHOI
AlcoholAmideAryl halide

Properties

Molecular formula
C19H26I3N3O9
Molar mass
821.14 g/mol
Exact mass
820.8803 Da
Melting point
174–180 °C
logP
-0.48Crippen estimate
Polar surface area
206.9 Ų
H-bond donors / acceptors
8 / 9
Rotatable bonds
12

Identifiers

CAS number
66108-95-0
SMILES
CC(=O)N(CC(O)CO)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChIKey
NTHXOOBQLCIOLC-UHFFFAOYSA-N
InChI
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

Weigh it out

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

Names and synonyms

18 names · show all
  • 1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
  • 1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
  • 5-[Acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
  • Exypaque
  • Nycodenz
  • Omnipaque
  • Omnipaque 240
  • Omnipaque 140
  • Omnipaque 350
  • Omnipaque 300
  • Omnipaque R
  • Accudenz
  • 5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N′-bis(2,3-dihydroxypropyl)isophthalamide.
  • Histodenz
  • Accupaque 300
  • Iopaque 240
  • Iopaque 300
  • Ioverin 350

Work with Iohexol

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

Iodixanol92339-11-296 % similar Ioversol87771-40-261 % similar Iomeprol78649-41-961 % similar 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-757 % similar 5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide76801-93-955 % similar Iopromide73334-07-350 % similar Metrizamide31112-62-638 % similar N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide76820-34-335 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook