Iomeprol Impurity 4

CAT: 1299-RM-I151304-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I151304-02Size:25 mg

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CAS Number

2143116-91-8

Synonyms

N1, N3-bis (2,3-dihydroxypropyl) -2,4,6-triiodo-5- (methylamino) isophthalamide

Molecular Formula

C15H20I3N3O6

Molecular Weight

719.05

Target Alternative Name

Iomeprol

Product Name Synonym

N1, N3-bis (2,3-dihydroxypropyl) -2,4,6-triiodo-5- (methylamino) isophthalamide

Chemical Information

1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)-

CAS Number	2143116-91-8
PubChem CID	88523653
IUPAC Name	1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
Molecular Formula	C15H20I3N3O6
Molecular Weight	719.05
XLogP	-0.2
Topological Polar Surface Area	151
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	27
Formal Charge	0
Complexity	463

SMILES

CNC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

InChI

InChI=1S/C15H20I3N3O6/c1-19-13-11(17)8(14(26)20-2-6(24)4-22)10(16)9(12(13)18)15(27)21-3-7(25)5-23/h6-7,19,22-25H,2-5H2,1H3,(H,20,26)(H,21,27)

InChIKey

VRWCAMKDECJJIY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2143116-91-8

CID: 88523653

Formula: C15H20I3N3O6

MW: 719.05

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	719.05
XLogP3	-0.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	718.8486
Monoisotopic Mass	718.8486
Topological Polar Surface Area	151 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	463
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes