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Budiodarone tartrate

CAT: 0127-BUP17901-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17901-01Size:1 mg
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CAS Number
478941-93-4
Synonyms
ATI-2042 tartrate , ATI2042 tartrate
Purity
=95%
Smiles
[C@@H]([C@H](C(O)=O)O)(C(O)=O)O.C(=O)(C=1C=2C(OC1CC(O[C@H](CC)C)=O)=CC=CC2)C3=CC(I)=C(OCCN(CC)CC)C(I)=C3

Chemical Information

Budiodarone Tartrate

See also: Budiodarone (has active moiety).

CAS Number478941-93-4
PubChem CID25227360
IUPAC Name[(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid
Molecular FormulaC31H37I2NO11
Molecular Weight853.4
Topological Polar Surface Area184
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count45
Formal Charge0
Complexity812
SMILES
CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C27H31I2NO5.C4H6O6/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3;5-1(3(7)8)2(6)4(9)10/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t17-;1-,2-/m01/s1
InChIKey
CAMFTHAPYYLIIG-YRSVLNEHSA-N
Chemical Structure
2D Structure
2D structure of Budiodarone Tartrate
CAS: 478941-93-4
CID: 25227360
Formula: C31H37I2NO11
MW: 853.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight853.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass853.04561
Monoisotopic Mass853.04561
Topological Polar Surface Area184 Ų
Heavy Atom Count45
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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