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94317-95-0 | Di-N-desethyl Amiodarone
CAS No: 94317-95-0 Catalog No: AG00H8IN MDL No:
Product Description
Catalog Number:
AG00H8IN
Chemical Name:
Di-N-desethyl Amiodarone
CAS Number:
94317-95-0
Molecular Formula:
C21H21I2NO3
Molecular Weight:
589.2053
IUPAC Name:
[4-(2-aminoethoxy)-3,5-diiodophenyl]-(2-butyl-1-benzofuran-3-yl)methanone
InChI:
InChI=1S/C21H21I2NO3/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12H,2-3,7,9-10,24H2,1H3
InChI Key:
ZOCLVGHDXBVATF-UHFFFAOYSA-N
SMILES:
CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN)cccc2
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
588.961g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
589.212g/mol
Monoisotopic Mass:
588.961g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
Literature
| Title | Journal |
|---|---|
| The role of CYP3A4 in amiodarone-associated toxicity on HepG2 cells. | Biochemical pharmacology 20110201 |
| Amiodarone and its putative metabolites fail to activate wild type hTAAR1. | Bioorganic & medicinal chemistry letters 20091015 |
| Trace amine-associated receptor 1 (TAAR1) is activated by amiodarone metabolites. | Bioorganic & medicinal chemistry letters 20081115 |
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