Rotigotine EP Impurity E (Rotigotine N-Oxide)

CAT: 1596-AR-R11569-01Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R11569-01Size:25 Units

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CAS Number

2708278-87-7

Synonyms

(2S) -5-hydroxy-N-propyl-N- (2- (thiophen-2-yl) ethyl) -1,2,3,4-tetrahydronaphthalen-2-amine oxide

Molecular Formula

C19H25NO2S

Molecular Weight

331.47

API Name

Rotigotine

Chemical Information

(2S)-5-hydroxy-N-propyl-N-(2-(thiophen-2-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-2-amine oxide

CAS Number	2708278-87-7
PubChem CID	129318808
IUPAC Name	(2S)-5-hydroxy-N-propyl-N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine oxide
Molecular Formula	C19H25NO2S
Molecular Weight	331.5
XLogP	4.3
Topological Polar Surface Area	66.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	380

SMILES

CCC[N+](CCC1=CC=CS1)([C@H]2CCC3=C(C2)C=CC=C3O)[O-]

InChI

InChI=1S/C19H25NO2S/c1-2-11-20(22,12-10-17-6-4-13-23-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-,20?/m0/s1

InChIKey

WEBNUJHMZUJCTN-DJZRFWRSSA-N

Chemical Structure

2D Structure

CAS: 2708278-87-7

CID: 129318808

Formula: C19H25NO2S

MW: 331.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	331.5
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	331.16060021
Monoisotopic Mass	331.16060021
Topological Polar Surface Area	66.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	380
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-R11570-01	Rotigotine EP Impurity D
AR-R11572-01	Rotigotine EP Impurity F
AR-R11559-01	N-Nitroso Rotigotine EP Impurity B
AR-R11577-01	Rac-Rotigotine N-Oxide
AR-R11542-01	Rotigotine EP Impurity I HCl
AR-R11552-01	Rotigotine EP Impurity H (Rotigotine USP Related Compound H, Methoxy Rotigotine)
AR-R11573-01	Rotigotine EP Impurity J HCl
AR-R11580-01	Rotigotine EP Impurity B HCl
AR-R11563-01	N-Nitroso Rotigotine EP Impurity B-d5
AR-R11564-01	N-Nitroso Rotigotine EP Impurity C-d4

Catalog	Name
RM-R152005-01	Rotigotine EP Impurity E (Rotigotine N-Oxide)
CS-P-09022	Rotigotine N-oxide
TRC-R700770-10MG	Rotigotine N-Oxide Hydrochloride
RM-R152022-01	Rotigotine Impurity 22
RM-R152021-01	Rotigotine Impurity 21
RM-R152013-01	Rotigotine Impurity 13
RM-R152014-01	Rotigotine Impurity 14
RM-R152019-01	Rotigotine Impurity 19
RM-R152045-01	Rotigotine Impurity 45
RM-R152044-01	Rotigotine Impurity 44