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31127-80-7 molecular structure
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1-N,3-N-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide

ChemBase ID: 158888
Molecular Formular: C16H20I3N3O7
Molecular Mass: 747.05931
Monoisotopic Mass: 746.843544
SMILES and InChIs

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

Cite this record

CBID:158888 http://www.chembase.cn/molecule-158888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,3-N-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide
N1,N3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide
IUPAC Traditional name
1-N,3-N-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide
N1,N3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide
Synonyms
5-Acetamido-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
5-(Acetylamino)-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-1,3-benzenedicarboxamide
5-(ACETAMIDO)-N,N'-BIS(2,3-DIHYDROXYPROPYL)-2,4,6-TRIIODO-1,3-BENZENEDICARBOXAMIDE
CAS Number
31127-80-7
MDL Number
MFCD08063354
PubChem SID
162253023
PubChem CID
11115326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11115326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.538261  H Acceptors
H Donor LogD (pH = 5.5) -0.49445197 
LogD (pH = 7.4) -0.49448037  Log P -0.49445158 
Molar Refractivity 133.4683 cm3 Polarizability 51.02298 Å3
Polar Surface Area 168.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol / Water (1:1) expand Show data source
Apperance
White To Off-White Solid expand Show data source
Melting Point
.300°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A168180 external link
An intermediate used in the synthesis of imaging agents such as Iohexol (I729500).

REFERENCES

REFERENCES

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  • • Priebe, H., et al.: J. Clin. Pharm. Ther., 24, 227 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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