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Trans-Bilastine N-oxide

CAT: 0926-FB181188-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FB181188-01Size:5 mg
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CAS Number
1934257-94-9
Smiles
CCOCCn1c (nc2ccccc12) C3CCN (=O) (CCc4ccc (cc4) C (C) (C) C (=O) O) CC3
Molecular Formula
C28H37N3O4
Molecular Weight
479.61 g/mol
Controlled
No

Chemical Information

Bilastine N-Oxide
CAS Number1934257-94-9
PubChem CID169434459
IUPAC Name2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1-oxidopiperidin-1-ium-1-yl]ethyl]phenyl]-2-methylpropanoic acid
Molecular FormulaC28H37N3O4
Molecular Weight479.6
XLogP4
Topological Polar Surface Area82.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity686
SMILES
CCOCCN1C2=CC=CC=C2N=C1C3CC[N+](CC3)(CCC4=CC=C(C=C4)C(C)(C)C(=O)O)[O-]
InChI
InChI=1S/C28H37N3O4/c1-4-35-20-16-30-25-8-6-5-7-24(25)29-26(30)22-14-18-31(34,19-15-22)17-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
InChIKey
LPYQKYKKNGORIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bilastine N-Oxide
CAS: 1934257-94-9
CID: 169434459
Formula: C28H37N3O4
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass479.27840667
Monoisotopic Mass479.27840667
Topological Polar Surface Area82.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity686
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
CS-O-41038Trans-Bilastine N-Oxide
RM-B192031-01Bilastine Impurity F (Trans-Bilastine N-Oxide)
AR-B05527-01Bilastine N-Oxide Trans Isomer
442709-01Bilastine N-Oxide
CS-O-41039Cis-Bilastine N-Oxide
CS-O-14025Bilastine N-Oxide Impurity
RM-B192030-01Bilastine Impurity E (Cis-Bilastine N-Oxide)
CS-O-46825Bilastine N-Oxide propanol impurity
AR-B07230-01Cis-Bilastine N-Oxide Ditrifluoroacetate
AR-B05526-01Bilastine N-Oxide Cis Isomer

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