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AY 9944 dihydrochloride

CAT: 0931-T14362L-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T14362L-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1245-84-7
Target
Others, Liposome
Related Pathways
Others, Metabolism
Purity
0.9995
Bioactivity
AY 9944 dihydrochloride is a intermediate.
Smiles
ClC1=CC=CC=C1CNCC2CCC(CNCC3=CC=CC=C3Cl)CC2.Cl.Cl
Molecular Formula
C22H30Cl4N2
Molecular Weight
464.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)--hydrogen chloride (1/2)

See also: AY 9944 (annotation moved to).

CAS Number1245-84-7
PubChem CID9704
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;dihydrochloride
Molecular FormulaC22H30Cl4N2
Molecular Weight464.3
Topological Polar Surface Area24.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity348
SMILES
C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl.Cl.Cl
InChI
InChI=1S/C22H28Cl2N2.2ClH/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24;;/h1-8,17-18,25-26H,9-16H2;2*1H
InChIKey
NRVIEWRSGDDWHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)--hydrogen chloride (1/2)
CAS: 1245-84-7
CID: 9704
Formula: C22H30Cl4N2
MW: 464.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass464.113360
Monoisotopic Mass462.116310
Topological Polar Surface Area24.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity348
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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