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Cyproheptadine Alpha N-Oxide

CAT: 1596-AR-C05238-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05238-01Size:10 Units
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CAS Number
54381-42-9

Chemical Information

Cyproheptadine N-Oxide
CAS Number54381-42-9
PubChem CID11403922
IUPAC Name1-methyl-1-oxido-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-ium
Molecular FormulaC21H21NO
Molecular Weight303.4
XLogP4.1
Topological Polar Surface Area18.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity468
SMILES
C[N+]1(CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1)[O-]
InChI
InChI=1S/C21H21NO/c1-22(23)14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
InChIKey
AIAORTASLOWFGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyproheptadine N-Oxide
CAS: 54381-42-9
CID: 11403922
Formula: C21H21NO
MW: 303.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.4
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass303.162314293
Monoisotopic Mass303.162314293
Topological Polar Surface Area18.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity468
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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