CAS 500791-70-8

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Chemistry

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Also known as: 500791-70-8, Des(methylsulfonyl) dronedarone oxalate, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-methanone ethanedioate, (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid, C32h44n2o7, Dtxsid40964511

Molecular Formula

C₃₂H₄₄N₂O₇

Molecular Weight

568.7 g/mol

InChI Key

VJVFIQVIPOMHOP-UHFFFAOYSA-N

1 2D Structure

CAS 500791-70-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid

2.1.2 InChI

InChI=1S/C30H42N2O3.C2H2O4/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3;3-1(4)2(5)6/h12-17,22H,4-11,18-21,31H2,1-3H3;(H,3,4)(H,5,6)

2.1.3 InChI Key

VJVFIQVIPOMHOP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=C(C2=C(O1)C=CC(=C2)N)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 500791-70-8

2. Des(methylsulfonyl) Dronedarone Oxalate

3. (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-methanone Ethanedioate

4. (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic Acid

5. C32h44n2o7

6. Dtxsid40964511

7. Mfcd19440909

8. Akos015920238

9. Ds-1426

10. 2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-amine; Oxalic Acid

11. Ft-0656014

12. A827966

13. (5-amino-2-butyl-3-benzofuranyl)(4-(3-(dibutylamino)propoxy)phenyl)methanone Oxalate

14. (5-amino-2-butylbenzofuran-3-yl)(4-(3-(dibutylamino)-propoxy)phenyl)methanone Oxalate

15. (5-amino-2-butylbenzofuran-3-yl)(4-(3-(dibutylamino)propoxy)phenyl)methanoneoxalate

16. Oxalic Acid--(5-amino-2-butyl-1-benzofuran-3-yl){4-[3-(dibutylamino)propoxy]phenyl}methanone (1/1)

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₄N₂O₇
Molecular Weight	568.7 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	17
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	143
Heavy Atom Count	41
Formal Charge	0
Complexity	656
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	2