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PB 28 dihydrochloride

CAT: 0926-XGA90703-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-XGA90703-01Size:50 mg
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CAS Number
172907-03-8
MDL Number
MFCD06798349
Smiles
COC1=CC=CC2=C1CCCC2CCCN3CCN (C4CCCCC4) CC3.Cl.Cl
Molecular Formula
C24H38N2O·2HCl
Molecular Weight
443.5 g/mol
Controlled
No

Chemical Information

PB28 dihydrochloride

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CAS Number172907-03-8
PubChem CID46861545
IUPAC Name1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine;dihydrochloride
Molecular FormulaC24H40Cl2N2O
Molecular Weight443.5
Topological Polar Surface Area15.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity428
SMILES
COC1=CC=CC2=C1CCCC2CCCN3CCN(CC3)C4CCCCC4.Cl.Cl
InChI
InChI=1S/C24H38N2O.2ClH/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21;;/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3;2*1H
InChIKey
DSRBJOQIBXACIV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PB28 dihydrochloride
CAS: 172907-03-8
CID: 46861545
Formula: C24H40Cl2N2O
MW: 443.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass442.2517693
Monoisotopic Mass442.2517693
Topological Polar Surface Area15.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity428
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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