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Tiotropium Bromide Impurity 16

CAT: 1299-RM-T201616-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T201616-01Size:10 mg
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CAS Number
1978292-75-9
Synonyms
(1R,2R,4S,5S,7r) -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
C19H22BrNO4S2
Molecular Weight
472.42
Target Alternative Name
Tiotropium
Product Name Synonym
(1R,2R,4S,5S,7r) -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

Chemical Information

Tiotropium Bromide Impurity 16
CAS Number1978292-75-9
PubChem CID176481827
IUPAC Name[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-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
Complexity582
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CSC=C4)(C5=CC=CS5)O)C.[Br-]
InChI
InChI=1S/C19H22NO4S2.BrH/c1-20(2)13-8-12(9-14(20)17-16(13)24-17)23-18(21)19(22,11-5-7-25-10-11)15-4-3-6-26-15;/h3-7,10,12-14,16-17,22H,8-9H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,16-,17+,19?;
InChIKey
BALCMZZLILDTJR-RHOJTKDKSA-M
Chemical Structure
2D Structure
2D structure of Tiotropium Bromide Impurity 16
CAS: 1978292-75-9
CID: 176481827
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
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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