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Rupatadine N-Oxide

CAT: 1299-RM-R459112-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R459112-01Size:10 mg
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CAS Number
1704730-21-1
Synonyms
3- ((4- (8-chloro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11 (6H) -ylidene) piperidin-1-yl) methyl) -5-methylpyridine 1-oxide
Molecular Formula
C26H26ClN3O
Molecular Weight
431.96
Target Alternative Name
Rupatadine
Product Name Synonym
3- ((4- (8-chloro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11 (6H) -ylidene) piperidin-1-yl) methyl) -5-methylpyridine 1-oxide

Chemical Information

Rupatadine N-oxide
CAS Number1704730-21-1
PubChem CID169446221
IUPAC Name13-chloro-2-[1-[(5-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Molecular FormulaC26H26ClN3O
Molecular Weight432.0
XLogP4.8
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity645
SMILES
CC1=CC(=C[N+](=C1)[O-])CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
InChI
InChI=1S/C26H26ClN3O/c1-18-13-19(17-30(31)15-18)16-29-11-8-20(9-12-29)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-28-26(21)25/h2-3,6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1H3
InChIKey
KQTDHNFACRZETD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rupatadine N-oxide
CAS: 1704730-21-1
CID: 169446221
Formula: C26H26ClN3O
MW: 432.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.0
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass431.1764402
Monoisotopic Mass431.1764402
Topological Polar Surface Area41.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-R701660-25MGRupatadine N-oxide
AR-R11714-01Rupatadine N-Oxide (Piperidine N-Oxide)
CS-T-104054Rupatadine-d4 N-oxide
AR-R11713-01Rupatadine N-Oxide (5-Methylpyridine N-Oxide)
AR-R11700-01Rupatadine-d4 N-Oxide 1
AR-R11695-01Rupatadine N-Oxide ([1,2-b]Pyridine N-Oxide)
CS-O-48060Rupatadine piperidine 1-oxide
MBS385687-01Rupatadine
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HY-13511A-01Rupatadine (Fumarate)

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