Iohexol Impurity 22

CAT: 1299-RM-I150822-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I150822-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1096689-22-3

Synonyms

5-amino-N1- (1,3-dihydroxypropan-2-yl) -N3- (2,3-dihydroxypropyl) -2,4,6-triiodoisophthalamide

Molecular Formula

C14H18I3N3O6

Molecular Weight

705.03

Target Alternative Name

Iohexol

Product Name Synonym

5-amino-N1- (1,3-dihydroxypropan-2-yl) -N3- (2,3-dihydroxypropyl) -2,4,6-triiodoisophthalamide

Chemical Information

5-amino-N1-(1,3-dihydroxypropan-2-yl)-N3-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

CAS Number	1096689-22-3
PubChem CID	86649141
IUPAC Name	5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula	C14H18I3N3O6
Molecular Weight	705.02
XLogP	-2.1
Topological Polar Surface Area	165
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	26
Formal Charge	0
Complexity	485

SMILES

C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NC(CO)CO)I

InChI

InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-6(24)4-23)10(16)12(18)11(17)8(9)14(26)20-5(2-21)3-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)

InChIKey

WXBYRGOPPKRBQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1096689-22-3

CID: 86649141

Formula: C14H18I3N3O6

MW: 705.02

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	705.02
XLogP3	-2.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	704.8330
Monoisotopic Mass	704.8330
Topological Polar Surface Area	165 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	485
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes