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Itopride N-Oxide

CAT: 0572-TRC-I931510-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I931510-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
141996-98-7
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
COc1ccc(cc1OC)C(=O)NCc2ccc(OCC[N+](C)(C)[O-])cc2
Molecular Formula
C20 H26 N2 O5
Molecular Weight
374.43
InChI
InChI=1S/C20H26N2O5/c1-22(2,24)11-12-27-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(25-3)19(13-16)26-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
Additionnal Information
IUPAC name: 2-[4-[[(3,4-dimethoxybenzoyl)amino]methyl]phenoxy]-N,N-dimethylethanamine oxide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Itopride N-Oxide
CAS Number141996-98-7
PubChem CID71433796
IUPAC Name2-[4-[[(3,4-dimethoxybenzoyl)amino]methyl]phenoxy]-N,N-dimethylethanamine oxide
Molecular FormulaC20H26N2O5
Molecular Weight374.4
XLogP1.8
Topological Polar Surface Area74.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count27
Formal Charge0
Complexity452
SMILES
C[N+](C)(CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC)[O-]
InChI
InChI=1S/C20H26N2O5/c1-22(2,24)11-12-27-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(25-3)19(13-16)26-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
InChIKey
PZXRVVNIISGQFI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itopride N-Oxide
CAS: 141996-98-7
CID: 71433796
Formula: C20H26N2O5
MW: 374.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.4
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass374.18417193
Monoisotopic Mass374.18417193
Topological Polar Surface Area74.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity452
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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