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Celivarone

CAT: 0127-BUP03553-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03553-04Size:50 mg
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CAS Number
401925-43-7
Purity
=98%
Smiles
C(=O)(C=1C=2C(OC1CCCC)=CC=C(C(OC(C)C)=O)C2)C3=CC=C(CCCN(CCCC)CCCC)C=C3

Chemical Information

Celivarone

Celivarone is under investigation in clinical trial NCT00233441 (Placebo Controlled Double-blind Dose Ranging Study of the Efficacy and Safety of SSR149744C 50, 100, 200 or 300 Mg OD With Amiodarone as Calibrator for the Maintenance of Sinus Rhythm in Patients With Recent Atrial Fibrillation/flutter).

CAS Number401925-43-7
PubChem CID9807128
IUPAC Namepropan-2-yl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-1-benzofuran-5-carboxylate
Molecular FormulaC34H47NO4
Molecular Weight533.7
XLogP9.2
Topological Polar Surface Area59.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count18
Heavy Atom Count39
Formal Charge0
Complexity708
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)CCCN(CCCC)CCCC
InChI
InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
InChIKey
ZCENNVQCOZQSGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Celivarone
CAS: 401925-43-7
CID: 9807128
Formula: C34H47NO4
MW: 533.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.7
XLogP39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count18
Exact Mass533.35050898
Monoisotopic Mass533.35050898
Topological Polar Surface Area59.8 Ų
Heavy Atom Count39
Formal Charge0
Complexity708
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

Alternative Products

CatalogName
MBS5810591Celivarone

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