chempirical

5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

C16H20I3N3O7CAS 31127-80-7747.06 g/mol

Open in Covalent MOL file
OHNIOHNOHOHIONHHOHOI
AlcoholAryl halide

Properties

Molecular formula
C16H20I3N3O7
Molar mass
747.06 g/mol
Exact mass
746.8435 Da
Melting point
313–321 °C
logP
1.42Crippen estimate
Polar surface area
178.7 Ų
H-bond donors / acceptors
7 / 7
Rotatable bonds
9

Identifiers

CAS number
31127-80-7
SMILES
CC(O)=Nc1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChIKey
BHCBLTRDEYPMFZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)

Weigh it out

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

Names and synonyms

6 names
  • 1,3-Benzenedicarboxamide, 5-(acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
  • Isophthalamide, 5-acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
  • 1,3-Benzenedicarboxamide, 5-(acetylamino)-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
  • 5-(Acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
  • 5-Acetylamino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
  • 5-(Acetylamino)-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Work with 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

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

5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide76801-93-964 % similar Iohexol66108-95-057 % similar Iodixanol92339-11-257 % similar Iomeprol78649-41-954 % similar Iopromide73334-07-351 % similar Ioversol87771-40-249 % similar Iothalamic acid2276-90-648 % similar Iopamidol60166-93-045 % similar

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

Elsewhere

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