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255376-57-9 molecular structure
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5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

ChemBase ID: 166196
Molecular Formular: C32H38I6N6O13
Molecular Mass: 1476.10334
Monoisotopic Mass: 1475.67652331
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1I)C(=O)N)I)C(=O)NCC(O)CO)I)N(CC(CN(c1c(c(c(c(c1I)C(=O)NCC(O)CO)I)C(=O)NCC(O)CO)I)C(=O)C)O)C(=O)C
Canonical SMILES:
OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)N)I)O
InChI:
InChI=1S/C32H38I6N6O13/c1-11(48)43(27-23(35)17(29(39)54)21(33)18(24(27)36)30(55)40-3-13(50)8-45)6-16(53)7-44(12(2)49)28-25(37)19(31(56)41-4-14(51)9-46)22(34)20(26(28)38)32(57)42-5-15(52)10-47/h13-16,45-47,50-53H,3-10H2,1-2H3,(H2,39,54)(H,40,55)(H,41,56)(H,42,57)
InChIKey:
ODLMOUNYBXWCKZ-UHFFFAOYSA-N

Cite this record

CBID:166196 http://www.chembase.cn/molecule-166196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
IUPAC Traditional name
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Synonyms
5-[Acetyl[3-[acetyl[3-(aminocarbonyl)-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodophenyl]amino]-2-hydroxypropyl]amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
Des(2,3-dihydroxypropyl) Iodixanol
CAS Number
255376-57-9
PubChem SID
162260329
PubChem CID
71315612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289005 external link Add to cart
PubChem 71315612 external link
Data Source Data ID Price
TRC
D289005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.346486  H Acceptors 13 
H Donor 11  LogD (pH = 5.5) -0.96587014 
LogD (pH = 7.4) -0.9658797  Log P -0.96587 
Molar Refractivity 260.0104 cm3 Polarizability 100.63423 Å3
Polar Surface Area 312.62 Å2 Rotatable Bonds 19 
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 - D289005 external link
A related compound of the x-ray contrast agent Iodixanol.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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