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Aripiprazole N, N-Dioxide

CAT: 1299-RM-A181612-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A181612-01Size:10 mg
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CAS Number
573691-13-1
Synonyms
7-[4-[4- (2,3-Dichlorophenyl) -1,4-dioxido-1-piperazinyl]butoxy]-3,4-dihydro-2 (1H) -quinolinone
Molecular Formula
C23H27Cl2N3O4
Molecular Weight
480.38
Target Alternative Name
Aripiprazole
Product Name Synonym
7-[4-[4- (2,3-Dichlorophenyl) -1,4-dioxido-1-piperazinyl]butoxy]-3,4-dihydro-2 (1H) -quinolinone

Chemical Information

Aripiprazole N,N-Dioxide
CAS Number573691-13-1
PubChem CID10217465
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC23H27Cl2N3O4
Molecular Weight480.4
XLogP3.3
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity647
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCC[N+]3(CC[N+](CC3)(C4=C(C(=CC=C4)Cl)Cl)[O-])[O-]
InChI
InChI=1S/C23H27Cl2N3O4/c24-19-4-3-5-21(23(19)25)28(31)13-11-27(30,12-14-28)10-1-2-15-32-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey
QMMBGUILKWQHOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aripiprazole N,N-Dioxide
CAS: 573691-13-1
CID: 10217465
Formula: C23H27Cl2N3O4
MW: 480.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass479.1378617
Monoisotopic Mass479.1378617
Topological Polar Surface Area74.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity647
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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