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Diphenoxylate N-Oxide

CAT: 0572-TRC-D585620-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D585620-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
534583-19-2
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
O=C(C(C1=CC=CC=C1)(CC2)CCN2(CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)=O)OCC
Molecular Formula
C30H32N2O3
Molecular Weight
468.6
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Diphenoxylate N-Oxide
CAS Number534583-19-2
PubChem CID171042967
IUPAC Nameethyl 1-(3-cyano-3,3-diphenylpropyl)-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate
Molecular FormulaC30H32N2O3
Molecular Weight468.6
XLogP5.1
Topological Polar Surface Area68.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity712
SMILES
CCOC(=O)C1(CC[N+](CC1)(CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)[O-])C4=CC=CC=C4
InChI
InChI=1S/C30H32N2O3/c1-2-35-28(33)29(25-12-6-3-7-13-25)18-21-32(34,22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
InChIKey
GFPBAMXFXBJEEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diphenoxylate N-Oxide
CAS: 534583-19-2
CID: 171042967
Formula: C30H32N2O3
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass468.24129289
Monoisotopic Mass468.24129289
Topological Polar Surface Area68.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity712
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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