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6’-Hydroxy-amiodarone hydrochloride

CAT: 0926-XLC40107-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-XLC40107-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1547401-07-9
Smiles
CCCCC1=C (C2=C (O1) C=C (C=C2) O) C (=O) C3=CC (=C (C (=C3) I) OCCN (CC) CC) I
Molecular Formula
C25H29I2NO4
Molecular Weight
661.3 g/mol
Controlled
No

Chemical Information

Amiodarone metabolite M11-5
CAS Number1547401-07-9
PubChem CID118753265
IUPAC Name(2-butyl-6-hydroxy-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone
Molecular FormulaC25H29I2NO4
Molecular Weight661.3
XLogP7.2
Topological Polar Surface Area62.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity578
SMILES
CCCCC1=C(C2=C(O1)C=C(C=C2)O)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
InChI
InChI=1S/C25H29I2NO4/c1-4-7-8-21-23(18-10-9-17(29)15-22(18)32-21)24(30)16-13-19(26)25(20(27)14-16)31-12-11-28(5-2)6-3/h9-10,13-15,29H,4-8,11-12H2,1-3H3
InChIKey
USKDQTOYCBMKTR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Amiodarone metabolite M11-5
CAS: 1547401-07-9
CID: 118753265
Formula: C25H29I2NO4
MW: 661.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight661.3
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass661.01860
Monoisotopic Mass661.01860
Topological Polar Surface Area62.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity578
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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