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Ioversol Impurity 2

CAT: 1299-RM-I152202-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I152202-01Size:10 mg
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CAS Number
2922747-40-6
Synonyms
N1, N3-bis (2,3-dihydroxypropyl) -5- (2-hydroxy-N- (2-hydroxyethyl) acetamido) -N1- (2-hydroxyethyl) -2,4,6-triiodoisophthalamide
Molecular Formula
C20H28I3N3O10
Molecular Weight
851.16
Target Alternative Name
Ioversol
Product Name Synonym
N1, N3-bis (2,3-dihydroxypropyl) -5- (2-hydroxy-N- (2-hydroxyethyl) acetamido) -N1- (2-hydroxyethyl) -2,4,6-triiodoisophthalamide

Chemical Information

Ioversol Impurity 2
CAS Number2922747-40-6
PubChem CID168154401
IUPAC Name1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular FormulaC20H28I3N3O10
Molecular Weight851.2
XLogP-3.5
Topological Polar Surface Area211
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Heavy Atom Count36
Formal Charge0
Complexity724
SMILES
C(CO)N(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)N(CCO)C(=O)CO)I
InChI
InChI=1S/C20H28I3N3O10/c21-15-13(19(35)24-5-10(32)7-29)16(22)18(26(2-4-28)12(34)9-31)17(23)14(15)20(36)25(1-3-27)6-11(33)8-30/h10-11,27-33H,1-9H2,(H,24,35)
InChIKey
QLXNVXNTHLGABA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ioversol Impurity 2
CAS: 2922747-40-6
CID: 168154401
Formula: C20H28I3N3O10
MW: 851.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight851.2
XLogP3-3.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Exact Mass850.8909
Monoisotopic Mass850.8909
Topological Polar Surface Area211 Ų
Heavy Atom Count36
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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