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Iomeprol Impurity 2

CAT: 1299-RM-I151302-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I151302-02Size:25 mg
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CAS Number
196309-10-1
Synonyms
N6, N8-bis (2,3-dihydroxypropyl) -5,7-diiodo-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6,8-dicarboxamide
Molecular Formula
C17H21I2N3O8
Molecular Weight
649.17
Target Alternative Name
Iomeprol
Product Name Synonym
N6, N8-bis (2,3-dihydroxypropyl) -5,7-diiodo-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6,8-dicarboxamide

Chemical Information

Iomeprol Impurity 1
CAS Number196309-10-1
PubChem CID18459446
IUPAC Name6-N,8-N-bis(2,3-dihydroxypropyl)-5,7-diiodo-4-methyl-3-oxo-1,4-benzoxazine-6,8-dicarboxamide
Molecular FormulaC17H21I2N3O8
Molecular Weight649.2
XLogP-1.7
Topological Polar Surface Area169
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity642
SMILES
CN1C(=O)COC2=C(C(=C(C(=C21)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O
InChI
InChI=1S/C17H21I2N3O8/c1-22-9(27)6-30-15-11(17(29)21-3-8(26)5-24)12(18)10(13(19)14(15)22)16(28)20-2-7(25)4-23/h7-8,23-26H,2-6H2,1H3,(H,20,28)(H,21,29)
InChIKey
JUTMGMCHQBQNLX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iomeprol Impurity 1
CAS: 196309-10-1
CID: 18459446
Formula: C17H21I2N3O8
MW: 649.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight649.2
XLogP3-1.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass648.94181
Monoisotopic Mass648.94181
Topological Polar Surface Area169 Ų
Heavy Atom Count30
Formal Charge0
Complexity642
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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