Tiotropium Bromide Impurity 62

CAT: 1299-RM-T201662-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T201662-01Size:10 mg

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CAS Number

1621694-59-4

Synonyms

(R) -3- (2-hydroxy-2,2-di (thiophen-2-yl) acetoxy) -1,1-dimethylpyrrolidin-1-ium bromide

Molecular Formula

C16H20NO3S2 Br

Molecular Weight

338.46 79.90

Target Alternative Name

Tiotropium Bromide

Chemical Information

Tiotropium Bromide Impurity 61

CAS Number	1621694-59-4
PubChem CID	85471190
IUPAC Name	[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
Molecular Formula	C16H20BrNO3S2
Molecular Weight	418.4
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	414

SMILES

C[N+]1(CC[C@H](C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)C.[Br-]

InChI

InChI=1S/C16H20NO3S2.BrH/c1-17(2)8-7-12(11-17)20-15(18)16(19,13-5-3-9-21-13)14-6-4-10-22-14;/h3-6,9-10,12,19H,7-8,11H2,1-2H3;1H/q+1;/p-1/t12-;/m1./s1

InChIKey

IYPLLRJVIAQNBQ-UTONKHPSSA-M

Chemical Structure

2D Structure

CAS: 1621694-59-4

CID: 85471190

Formula: C16H20BrNO3S2

MW: 418.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	418.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	417.00680
Monoisotopic Mass	417.00680
Topological Polar Surface Area	103 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
RM-T201653-01	Tiotropium Bromide Impurity 53
RM-T201623-01	Tiotropium Bromide Impurity 23
RM-T201654-01	Tiotropium Bromide Impurity 54
RM-T201652-01	Tiotropium Bromide Impurity 52
RM-T201618-01	Tiotropium Bromide Impurity 18
RM-T201628-01	Tiotropium Bromide Impurity 28
RM-T201633-01	Tiotropium Bromide Impurity 33
RM-T201639-01	Tiotropium Bromide Impurity 39
RM-T201642-01	Tiotropium Bromide Impurity 42
RM-T201643-01	Tiotropium Bromide Impurity 43

Catalog	Name
HY-166887S	Tiotropium bromide impurity-d3
AR-T05261-01	Tiotropium Bromide Impurity 13
AR-T05254-01	Tiotropium Bromide Impurity 25
AR-T05256-01	Tiotropium Bromide Impurity 11
AR-T02304-01	Iso Tiotropium Bromide Impurity
AR-T05251-01	Tiotropium Bromide Impurity 18
AR-T02306-01	Tiotropium Bromide Impurity 6
AR-T02297-01	Tiotropium Bromide EP Impurity A
AR-T05248-01	Tiotropium Bromide Impurity 14
AR-T05249-01	Tiotropium Bromide Impurity 16