Tiotropium Bromide Impurity 55

CAT: 1299-RM-T201655-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T201655-01Size:10 mg

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CAS Number

2020375-99-7

Synonyms

(S) -quinuclidin-3-yl 2-hydroxy-2,2-di (thiophen-2-yl) acetate

Molecular Formula

C17H19NO3S2

Molecular Weight

349.46

Target Alternative Name

Aclidinium Bromide

Product Name Synonym

(S) -quinuclidin-3-yl 2-hydroxy-2,2-di (thiophen-2-yl) acetate

Chemical Information

(S)-Quinuclidin-3-yl-2-hydroxy-2,2-di(thiophen-2-yl)acetate

CAS Number	2020375-99-7
PubChem CID	92966036
IUPAC Name	[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Molecular Formula	C17H19NO3S2
Molecular Weight	349.5
XLogP	2.7
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	437

SMILES

C1CN2CCC1[C@@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O

InChI

InChI=1S/C17H19NO3S2/c19-16(21-13-11-18-7-5-12(13)6-8-18)17(20,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-10,12-13,20H,5-8,11H2/t13-/m1/s1

InChIKey

GYDFTKNRHZMENP-CYBMUJFWSA-N

Chemical Structure

2D Structure

CAS: 2020375-99-7

CID: 92966036

Formula: C17H19NO3S2

MW: 349.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	349.5
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	349.08063582
Monoisotopic Mass	349.08063582
Topological Polar Surface Area	106 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	437
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	1
Compound Is Canonicalized	Yes

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