chempirical

Metrizamide

C18H22I3N3O8CAS 31112-62-6789.10 g/mol

Open in Covalent MOL file
ONINHOIONHOHOOHOHHOI
AlcoholAldehydeAmideAryl halide

Properties

Molecular formula
C18H22I3N3O8
Molar mass
789.10 g/mol
Exact mass
788.8541 Da
Melting point
223 °C (decomposes)
logP
1.04Crippen estimate
Polar surface area
183.5 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
9
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
31112-62-6
SMILES
CC(=O)N(C)c1c(I)c(N=C(C)O)c(I)c(C(O)=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I
InChIKey
DTZMSDADRKLCQE-RFMXWLSYSA-N
InChI
InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • D-Glucose, 2-[[3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl]amino]-2-deoxy-
  • D-Glucose, 2-[3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzamido]-2-deoxy-
  • 2-[[3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl]amino]-2-deoxy-D-glucose
  • Amipaque
  • Telebrix 300
  • 2-[3-Acetamido-5-(N-methylacetamido)-2,4,6-triiodobenzamido]-2-deoxy-D-glucose

Work with Metrizamide

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

Metrizoate1949-45-753 % similar N-Acetylgalactosamine1811-31-051 % similar N-Acetylglucosamine7512-17-651 % similar Acetylglucosamine98632-70-351 % similar Meglumine diatrizoate131-49-747 % similar 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-741 % similar Streptozotocin18883-66-440 % similar N-Acetylmuramic acid10597-89-439 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook