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Tiotropium-d3 Bromide

CAT: 0024-sc-208439Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-208439Size:1 mg
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CAS Number
1127226-56-5

Chemical Information

Tiotropium-d3 Bromide
CAS Number1127226-56-5
PubChem CID46783583
IUPAC Name[9-methyl-9-(trideuteriomethyl)-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
Molecular FormulaC19H22BrNO4S2
Molecular Weight475.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity564
SMILES
[2H]C([2H])([2H])[N+]1(C2CC(CC1C3C2O3)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/i1D3;
InChIKey
DQHNAVOVODVIMG-NIIDSAIPSA-M
Chemical Structure
2D Structure
2D structure of Tiotropium-d3 Bromide
CAS: 1127226-56-5
CID: 46783583
Formula: C19H22BrNO4S2
MW: 475.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass474.03619
Monoisotopic Mass474.03619
Topological Polar Surface Area116 Ų
Heavy Atom Count27
Formal Charge0
Complexity564
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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HY-166887STiotropium bromide impurity-d3
AR-T05252-01Tiotropium Bromide EP Impurity A-d3
AR-T05260-01Tiotropium Bromide EP Impurity H-d3 Bromide
AR-T05259-01Tiotropium Bromide EP Impurity G-d3 Bromide (Tiotropium USP Related Compound G-d3)
RM-T201600-01Tiotropium Bromide
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