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Tiotropium EP Impurity I

CAT: 1299-RM-T201609-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T201609-01Size:10 mg
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CAS Number
136521-48-7
Synonyms
(1R,2R,4S,5S,7r) -7- (2-hydroxy-2,2-di (thiophen-2-yl) acetoxy) -9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide
Molecular Formula
C19H22BrNO4S2
Molecular Weight
472.42
Target Alternative Name
Tiotropium
Product Name Synonym
(1R,2R,4S,5S,7r) -7- (2-hydroxy-2,2-di (thiophen-2-yl) acetoxy) -9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide

Chemical Information

[(1S,2S,4S,5R)-9,9-Dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
CAS Number136521-48-7
PubChem CID131950
IUPAC Name[(1R,2S,4S,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-;/m0./s1
InChIKey
DQHNAVOVODVIMG-DHTGCHNQSA-M
Chemical Structure
2D Structure
2D structure of [(1S,2S,4S,5R)-9,9-Dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
CAS: 136521-48-7
CID: 131950
Formula: C19H22BrNO4S2
MW: 472.4
Interactive 3D Structure
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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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