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Iotrolan

CAT: 1299-RM-I152100-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I152100-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79770-24-4
Synonyms
5,5'- (malonylbis (methylazanediyl) ) bis (2,4,6-triiodo-N1, N3-bis (1,3,4-trihydroxybutan-2-yl) isophthalamide)
Molecular Formula
C37H48I6N6O18
Molecular Weight
1626.23
Target Alternative Name
Iotrolan
Product Name Synonym
5,5'- (malonylbis (methylazanediyl) ) bis (2,4,6-triiodo-N1, N3-bis (1,3,4-trihydroxybutan-2-yl) isophthalamide)

Chemical Information

Iotrolan

Iotrolan is an organic molecular entity.

CAS Number79770-24-4
PubChem CID3738
IUPAC Name2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide
Molecular FormulaC37H48I6N6O18
Molecular Weight1626.2
XLogP-4.2
Topological Polar Surface Area400
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count24
Heavy Atom Count67
Formal Charge0
Complexity1450
SMILES
CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I
InChI
InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)
InChIKey
XUHXFSYUBXNTHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iotrolan
CAS: 79770-24-4
CID: 3738
Formula: C37H48I6N6O18
MW: 1626.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1626.2
XLogP3-4.2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count24
Exact Mass1625.7293
Monoisotopic Mass1625.7293
Topological Polar Surface Area400 Ų
Heavy Atom Count67
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-107992Iotrolan

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