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

C₁₄H₁₈I₃N₃O₆CAS 76801-93-9705.03 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Primary amine

Properties

Molecular formula: C₁₄H₁₈I₃N₃O₆
Molar mass: 705.03 g/mol
Exact mass: 704.8330 Da
Melting point: 195 °C (decomposes)
logP: 0.40Crippen estimate
Polar surface area: 172.1 Å²
H-bond donors / acceptors: 7 / 7
Rotatable bonds: 8

Identifiers

CAS number

76801-93-9

SMILES

Nc1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I

InChIKey

KAEGSAWWVYMWIQ-UHFFFAOYSA-N

InChI

InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)

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

Names and synonyms

5 names

1,3-Benzenedicarboxamide, 5-amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
1,3-Benzenedicarboxamide, 5-amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
5-Amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
3,5-Bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline
5-Amino-2,4,6-triiodo-N,N′-bis(2,3-dihydroxypropyl)isophthalamide

Work with 5-Amino-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-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-764 % similar Iomeprol78649-41-958 % similar Ioversol87771-40-256 % similar Iohexol66108-95-055 % similar Iodixanol92339-11-255 % similar Iopromide73334-07-344 % similar N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide76820-34-340 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid35453-19-139 % similar

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

Elsewhere

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