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Gr 55562 dihydrochloride

CAT: 0926-JGA53325-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-JGA53325-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
159533-25-2
Smiles
CN (C) CCCC1=C (C=CC (=C1) C (=O) NC2=CC=C (C=C2) C3=CC=NC=C3) O.Cl.Cl
Molecular Formula
C23H27Cl2N3O2
Molecular Weight
448.4 g/mol
Controlled
No

Chemical Information

3-(3-(Dimethylamino)propyl)-4-hydroxy-N-(4-(pyridin-4-yl)phenyl)benzamide dihydrochloride
CAS Number159533-25-2
PubChem CID56972159
IUPAC Name3-[3-(dimethylamino)propyl]-4-hydroxy-N-(4-pyridin-4-ylphenyl)benzamide;dihydrochloride
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.4
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity470
SMILES
CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O.Cl.Cl
InChI
InChI=1S/C23H25N3O2.2ClH/c1-26(2)15-3-4-19-16-20(7-10-22(19)27)23(28)25-21-8-5-17(6-9-21)18-11-13-24-14-12-18;;/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,28);2*1H
InChIKey
KBKWJHYQFQONBJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3-(Dimethylamino)propyl)-4-hydroxy-N-(4-(pyridin-4-yl)phenyl)benzamide dihydrochloride
CAS: 159533-25-2
CID: 56972159
Formula: C23H27Cl2N3O2
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass447.1480325
Monoisotopic Mass447.1480325
Topological Polar Surface Area65.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity470
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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