Iohexol Impurity 9

CAT: 1596-AR-I03727-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I03727-03Size:50 Units

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

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CAS Number

76820-35-4

Molecular Formula

C14H21N3O6

Molecular Weight

327.34

API Name

Iohexol

Chemical Information

5-Amino-N,N'-bis(2,3-dihydroxypropyl)isophthalamide

CAS Number	76820-35-4
PubChem CID	2772121
IUPAC Name	5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
Molecular Formula	C14H21N3O6
Molecular Weight	327.33
XLogP	-2.8
Topological Polar Surface Area	165
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	23
Formal Charge	0
Complexity	361

SMILES

C1=C(C=C(C=C1C(=O)NCC(CO)O)N)C(=O)NCC(CO)O

InChI

InChI=1S/C14H21N3O6/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23)

InChIKey

XOZGAPXHJKSZCU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 76820-35-4

CID: 2772121

Formula: C14H21N3O6

MW: 327.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	327.33
XLogP3	-2.8
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	327.14303540
Monoisotopic Mass	327.14303540
Topological Polar Surface Area	165 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	361
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