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Imipramine N-b-D-glucuronide

CAT: 0926-MI16758-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MI16758-01Size:1 mg
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CAS Number
165602-94-8
Synonyms
N-b-D-Glucopyranuronosyl-10,11-dihydro-N, N-dimethyl-5H-dibenz[b, f]azepine-5-propanaminium inner salt
Smiles
C[N+] (C) (CCCN1C2=CC=CC=C2CCC3=CC=CC=C31) [C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) C (=O) [O-]) O) O) O
Molecular Formula
C25H32N2O6
Molecular Weight
456.53 g/mol
Controlled
No

Chemical Information

Imipramine N-Glucuronide
CAS Number165602-94-8
PubChem CID46176835
IUPAC Name(2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
Molecular FormulaC25H32N2O6
Molecular Weight456.5
XLogP3.1
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity646
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O
InChI
InChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/t20-,21-,22+,23-,24+/m0/s1
InChIKey
CXPKQHSXFUNBMP-OSFFKXSWSA-N
Chemical Structure
2D Structure
2D structure of Imipramine N-Glucuronide
CAS: 165602-94-8
CID: 46176835
Formula: C25H32N2O6
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass456.22603674
Monoisotopic Mass456.22603674
Topological Polar Surface Area113 Ų
Heavy Atom Count33
Formal Charge0
Complexity646
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

CatalogName
293793-01Imipramine N-b-D-glucuronide
TRC-I465990-1MGImipramine N-b-D-Glucuronide (>85%)
sc-471182Imipramine N-β-D-Glucuronide
MBS6047317-01Imipramine N-beta-D-Glucuronide
AR-I01409-01Imipramine N-Glucuronide
0138862-Hydroxy Imipramine β-D-Glucuronide
TRC-H943410-2MG2-Hydroxy Imipramine Beta-D-Glucuronide
sc-2161982-Hydroxy Imipramine-d6 β-D-Glucuronide
TRC-H943412-25MG2-Hydroxy Imipramine-d6 beta-D-Glucuronide
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