Iohexol Impurity 6

CAT: 1596-AR-I03724-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I03724-04Size:100 Units

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

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CAS Number

219851-75-9

Molecular Formula

C16H4Cl2I6N2O5

Molecular Weight

1136.54

API Name

Iohexol

Chemical Information

(3-Amino-5-carbonochloridoyl-2,4,6-triiodobenzoyl) 3-amino-5-carbonochloridoyl-2,4,6-triiodobenzoate

CAS Number	219851-75-9
PubChem CID	176479747
IUPAC Name	(3-amino-5-carbonochloridoyl-2,4,6-triiodobenzoyl) 3-amino-5-carbonochloridoyl-2,4,6-triiodobenzoate
Molecular Formula	C16H4Cl2I6N2O5
Molecular Weight	1136.5
XLogP	6.8
Topological Polar Surface Area	130
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	31
Formal Charge	0
Complexity	706

SMILES

C1(=C(C(=C(C(=C1I)N)I)C(=O)Cl)I)C(=O)OC(=O)C2=C(C(=C(C(=C2I)N)I)C(=O)Cl)I

InChI

InChI=1S/C16H4Cl2I6N2O5/c17-13(27)1-5(19)3(9(23)11(25)7(1)21)15(29)31-16(30)4-6(20)2(14(18)28)8(22)12(26)10(4)24/h25-26H2

InChIKey

WWKHAHAJSGKJGX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 219851-75-9

CID: 176479747

Formula: C16H4Cl2I6N2O5

MW: 1136.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	1136.5
XLogP3	6.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	1135.3766
Monoisotopic Mass	1135.3766
Topological Polar Surface Area	130 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes