Quetiapine N-oxide

CAT: 0127-OR1004984Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1004984Size:25 mg

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CAS Number

1076199-40-0

Purity

98%

Smiles

[O-][N+]1(CCOCCO)CCN(C2=NC3=CC=CC=C3SC4=CC=CC=C24)CC1

Chemical Information

Quetiapine N-oxide

CAS Number	1076199-40-0
PubChem CID	29986777
IUPAC Name	2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-1-oxidopiperazin-1-ium-1-yl)ethoxy]ethanol
Molecular Formula	C21H25N3O3S
Molecular Weight	399.5
XLogP	1.6
Topological Polar Surface Area	88.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	539

SMILES

C1C[N+](CCN1C2=NC3=CC=CC=C3SC4=CC=CC=C42)(CCOCCO)[O-]

InChI

InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-24(26)11-9-23(10-12-24)21-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

InChIKey

VVBXDYFGQNNTDS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1076199-40-0

CID: 29986777

Formula: C21H25N3O3S

MW: 399.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	399.5
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	399.16166284
Monoisotopic Mass	399.16166284
Topological Polar Surface Area	88.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	539
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS6043033-01	Quetiapine N-Oxide
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