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Diphenhydramine N-b-D-Glucuronide

CAT: 1596-AR-D01946-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01946-01Size:10 Units
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CAS Number
137908-78-2
Synonyms
(3R,4S,5S,6S) -N- (2- (benzhydryloxy) ethyl) -6-carboxy-3,4,5-trihydroxy-N, N-dimethyltetrahydro-2H-pyran-2-aminium; Diphenhydramine N-b-D-Glucuronide; 2- (Diphenylmethoxy) -N-β-D-glucopyranuronosyl-N, N-dimethylethanaminium Inner Salt
Molecular Formula
C23H29NO7
Molecular Weight
431.49
API Name
Diphenhyldramine

Chemical Information

Ethanaminium, 2-(diphenylmethoxy)-N-beta-D-glucopyranuronosyl-N,N-dimethyl-, inner salt

Diphenhydramine N-glucuronide is a N-glycosyl compound.

CAS Number137908-78-2
PubChem CID178420
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
Molecular FormulaC23H29NO7
Molecular Weight431.5
XLogP2.1
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity551
SMILES
C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI
InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/t17-,18-,19+,21-,22+/m0/s1
InChIKey
OAIGZXXQYIJBLR-WJJPVSRMSA-N
Chemical Structure
2D Structure
2D structure of Ethanaminium, 2-(diphenylmethoxy)-N-beta-D-glucopyranuronosyl-N,N-dimethyl-, inner salt
CAS: 137908-78-2
CID: 178420
Formula: C23H29NO7
MW: 431.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.5
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass431.19440226
Monoisotopic Mass431.19440226
Topological Polar Surface Area119 Ų
Heavy Atom Count31
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count5
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

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010727Diphenhydramine N-β-D-Glucuronide
TRC-D486910-2.5MGDiphenhydramine N-Beta-D-Glucuronide
sc-497031Diphenhydramine-d6 N-β-D-Glucuronide
TRC-D486912-1MGDiphenhydramine-d6 N-Beta-D-Glucuronide
TRC-D487075-250MGDiphenhydramine 3,4,5-Triacetoxy-N-beta-D-glucuronide-6-methyl Ester Bromide
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CS-O-11820Diphenhydramine N-Oxide
KL-02-00977Diphenhydramine EP Impurity D
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