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Cyclic iodixanol

CAT: 0926-WGA89773-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-WGA89773-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171897-73-7
Smiles
CC (=O) N (CC1CNC2=C (C (=C (C (=C2O1) C (=O) NCC (CO) O) I) C (=O) NCC (CO) O) I) C3=C (C (=C (C (=C3I) C (=O) NCC (CO) O) I) C (=O) NCC (CO) O) I
Molecular Formula
C33H41I5N6O14
Molecular Weight
1,380.2 g/mol
Controlled
No

Chemical Information

2-((Acetyl(3,5-bis(((2,3-dihydroxypropyl)amino)carbonyl)-2,4,6-triiodophenyl)amino)methyl)-N,N'-bis(2,3-dihydroxypropyl)-2,3-dihydro-5,7-diiodo-4H-1,4-benzoxazine-6,8-dicarboxamide
CAS Number171897-73-7
PubChem CID15230868
IUPAC Name2-[[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]methyl]-6-N,8-N-bis(2,3-dihydroxypropyl)-5,7-diiodo-3,4-dihydro-2H-1,4-benzoxazine-6,8-dicarboxamide
Molecular FormulaC33H41I5N6O14
Molecular Weight1380.2
XLogP-2.1
Topological Polar Surface Area320
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count19
Heavy Atom Count58
Formal Charge0
Complexity1360
SMILES
CC(=O)N(CC1CNC2=C(C(=C(C(=C2O1)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C3=C(C(=C(C(=C3I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C33H41I5N6O14/c1-12(49)44(28-25(37)19(31(55)41-3-14(51)9-46)22(34)20(26(28)38)32(56)42-4-15(52)10-47)7-17-6-39-27-24(36)18(30(54)40-2-13(50)8-45)23(35)21(29(27)58-17)33(57)43-5-16(53)11-48/h13-17,39,45-48,50-53H,2-11H2,1H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57)
InChIKey
LYIJUUXTEQUZFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((Acetyl(3,5-bis(((2,3-dihydroxypropyl)amino)carbonyl)-2,4,6-triiodophenyl)amino)methyl)-N,N'-bis(2,3-dihydroxypropyl)-2,3-dihydro-5,7-diiodo-4H-1,4-benzoxazine-6,8-dicarboxamide
CAS: 171897-73-7
CID: 15230868
Formula: C33H41I5N6O14
MW: 1380.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1380.2
XLogP3-2.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count19
Exact Mass1379.7904
Monoisotopic Mass1379.7904
Topological Polar Surface Area320 Ų
Heavy Atom Count58
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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