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Aripiprazole dimer

CAT: 0926-IA171126-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-IA171126-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1797986-18-5
Smiles
CC (C1=C (C (=C (C=C1) N2CCN (CC2) CCCCOC3=CC4=C (CCC (=O) N4) C=C3) Cl) Cl) C5=C (C (=C (C=C5) N6CCN (CC6) CCCCOC7=CC8=C (CCC (=O) N8) C=C7) Cl) Cl
Molecular Formula
C48H56Cl4N6O4
Molecular Weight
922.81 g/mol
Controlled
No

Chemical Information

Aripiprazole dimer
CAS Number1797986-18-5
PubChem CID101210979
IUPAC Name7-[4-[4-[2,3-dichloro-4-[1-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenyl]ethyl]phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC48H56Cl4N6O4
Molecular Weight922.8
XLogP9.6
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count62
Formal Charge0
Complexity1320
SMILES
CC(C1=C(C(=C(C=C1)N2CCN(CC2)CCCCOC3=CC4=C(CCC(=O)N4)C=C3)Cl)Cl)C5=C(C(=C(C=C5)N6CCN(CC6)CCCCOC7=CC8=C(CCC(=O)N8)C=C7)Cl)Cl
InChI
InChI=1S/C48H56Cl4N6O4/c1-32(37-12-14-41(47(51)45(37)49)57-24-20-55(21-25-57)18-2-4-28-61-35-10-6-33-8-16-43(59)53-39(33)30-35)38-13-15-42(48(52)46(38)50)58-26-22-56(23-27-58)19-3-5-29-62-36-11-7-34-9-17-44(60)54-40(34)31-36/h6-7,10-15,30-32H,2-5,8-9,16-29H2,1H3,(H,53,59)(H,54,60)
InChIKey
SYZDOGGVENFNDJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aripiprazole dimer
CAS: 1797986-18-5
CID: 101210979
Formula: C48H56Cl4N6O4
MW: 922.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight922.8
XLogP39.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass922.308765
Monoisotopic Mass920.311715
Topological Polar Surface Area89.6 Ų
Heavy Atom Count62
Formal Charge0
Complexity1320
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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