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Rupatadine 25mg

CAT: 0628-A11222-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A11222-25Size:25 mg
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CAS Number
158876-82-5

Chemical Information

Rupatadine

Rupatadine is a benzocycloheptapyridine.

CAS Number158876-82-5
PubChem CID133017
IUPAC Name13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Molecular FormulaC26H26ClN3
Molecular Weight416.0
XLogP5.8
Topological Polar Surface Area29
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity609
SMILES
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
InChI
InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
InChIKey
WUZYKBABMWJHDL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rupatadine
CAS: 158876-82-5
CID: 133017
Formula: C26H26ClN3
MW: 416.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.0
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass415.1815255
Monoisotopic Mass415.1815255
Topological Polar Surface Area29 Ų
Heavy Atom Count30
Formal Charge0
Complexity609
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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