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Loperamide oxide

CAT: 0127-BUP14161-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14161-02Size:5 mg
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CAS Number
106900-12-3
Smiles
O[C@]1(C2=CC=C(C=C2)Cl)CC[N@@+](CCC(C3=CC=CC=C3)(C4=CC=CC=C4)C(N(C)C)=O)([O-])CC1

Chemical Information

Loperamide oxide

Loperamide oxide is a diarylmethane.

CAS Number106900-12-3
PubChem CID71421
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
Molecular FormulaC29H33ClN2O3
Molecular Weight493.0
XLogP4.5
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity668
SMILES
CN(C)C(=O)C(CC[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
InChIKey
KXVSBTJVTUVNPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Loperamide oxide
CAS: 106900-12-3
CID: 71421
Formula: C29H33ClN2O3
MW: 493.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.0
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass492.2179706
Monoisotopic Mass492.2179706
Topological Polar Surface Area58.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity668
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
T25753-01Loperamide oxide
HY-113929RLoperamide oxide (Standard)
CS-O-06077Loperamide N-oxide
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sc-491438Loperamide-d6 N-Oxide
AR-L07665-01Loperamide EP Impurity G HCl (cis-Loperamide N-Oxide HCl)
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HY-136586-01Loperamide phenyl
T0209-01Loperamide hydrochloride
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