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Tiotropium Bromide Impurity 58

CAT: 1299-RM-T201658-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T201658-01Size:10 mg
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CAS Number
136431-94-2
Synonyms
7- (2-hydroxy-2- (thiophen-2-yl) -2- (thiophen-3-yl) acetoxy) -9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide
Molecular Formula
C19H22NO4S2 Br
Molecular Weight
392.51 79.90
Target Alternative Name
Tiotropium Bromide

Chemical Information

[(1R,2S,4R,5S)-9,9-Dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
CAS Number136431-94-2
PubChem CID3086654
IUPAC Name[(1R,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
Molecular FormulaC19H22BrNO4S2
Molecular Weight472.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity564
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
InChI
InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11?,12-,13+,16+,17-;
InChIKey
DQHNAVOVODVIMG-CJTHRXGHSA-M
Chemical Structure
2D Structure
2D structure of [(1R,2S,4R,5S)-9,9-Dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
CAS: 136431-94-2
CID: 3086654
Formula: C19H22BrNO4S2
MW: 472.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass471.01736
Monoisotopic Mass471.01736
Topological Polar Surface Area116 Ų
Heavy Atom Count27
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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