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76801-93-9 molecular structure
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5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

ChemBase ID: 159866
Molecular Formular: C14H18I3N3O6
Molecular Mass: 705.02263
Monoisotopic Mass: 704.83297931
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1I)N)I)C(=O)NCC(O)CO)I)C(=O)NCC(O)CO
Canonical SMILES:
OCC(CNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N)I)O
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)
InChIKey:
KAEGSAWWVYMWIQ-UHFFFAOYSA-N

Cite this record

CBID:159866 http://www.chembase.cn/molecule-159866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
IUPAC Traditional name
5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Synonyms
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
5-Amino-N,N’-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
CAS Number
76801-93-9
PubChem SID
162254001
PubChem CID
10395011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A601920 external link Add to cart
PubChem 10395011 external link
Data Source Data ID Price
TRC
A601920 external link Add to cart Please log in.
Data Source Data ID
PubChem 10395011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.073892  H Acceptors
H Donor LogD (pH = 5.5) -0.56108975 
LogD (pH = 7.4) -0.5610961  Log P -0.5610879 
Molar Refractivity 123.3057 cm3 Polarizability 47.275047 Å3
Polar Surface Area 165.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A601920 external link
Used as an intermediate in the industrial preparation of non-ionic X-ray contrast agents such as Iohexol (I729500), Ioversol (I737000), Ioxilan (I737500), Iopamidol (I735600).

REFERENCES

REFERENCES

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  • • Rongved, P., et al.: Carbohydrate Res., 297, 325 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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