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Iohexol Impurity 15

CAT: 1596-AR-I03733-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I03733-02Size:25 Units
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CAS Number
92339-10-1
Molecular Formula
C24H28I3N3O11
Molecular Weight
915.21
API Name
Iohexol

Chemical Information

[2-[[3-Acetamido-5-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoyl]amino]-3-acetyloxypropyl] acetate
CAS Number92339-10-1
PubChem CID176481142
IUPAC Name[2-[[3-acetamido-5-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoyl]amino]-3-acetyloxypropyl] acetate
Molecular FormulaC24H28I3N3O11
Molecular Weight915.2
XLogP1.3
Topological Polar Surface Area193
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Heavy Atom Count41
Formal Charge0
Complexity895
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(COC(=O)C)COC(=O)C)I)C(=O)NC(COC(=O)C)COC(=O)C)I
InChI
InChI=1S/C24H28I3N3O11/c1-10(31)28-22-20(26)17(23(36)29-15(6-38-11(2)32)7-39-12(3)33)19(25)18(21(22)27)24(37)30-16(8-40-13(4)34)9-41-14(5)35/h15-16H,6-9H2,1-5H3,(H,28,31)(H,29,36)(H,30,37)
InChIKey
ZNLVRCYEYAPKTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2-[[3-Acetamido-5-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoyl]amino]-3-acetyloxypropyl] acetate
CAS: 92339-10-1
CID: 176481142
Formula: C24H28I3N3O11
MW: 915.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight915.2
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Exact Mass914.8858
Monoisotopic Mass914.8858
Topological Polar Surface Area193 Ų
Heavy Atom Count41
Formal Charge0
Complexity895
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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