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CAT: 0926-FB139214-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FB139214-02Size:2 mg
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CAS Number
5424-37-3
Synonyms
Aminochinurid; Aminoquinuride dihydrochloride;1,3-Bis (4-amino-2-methylquinolin-6-yl) urea dihydrochloride
Smiles
CC1=CC (=C2C=C (C=CC2=N1) NC (=O) NC3=CC4=C (C=C (N=C4C=C3) C) N) N.Cl.Cl
Molecular Formula
C21H22Cl2N6O
Molecular Weight
445.34 g/mol
Controlled
No

Chemical Information

Aminoquinuride hydrochloride
CAS Number5424-37-3
PubChem CID79472
IUPAC Name1,3-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride
Molecular FormulaC21H22Cl2N6O
Molecular Weight445.3
Topological Polar Surface Area119
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity513
SMILES
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N)N.Cl.Cl
InChI
InChI=1S/C21H20N6O.2ClH/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20;;/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28);2*1H
InChIKey
GKQYGRWQCWWSHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aminoquinuride hydrochloride
CAS: 5424-37-3
CID: 79472
Formula: C21H22Cl2N6O
MW: 445.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass444.1232147
Monoisotopic Mass444.1232147
Topological Polar Surface Area119 Ų
Heavy Atom Count30
Formal Charge0
Complexity513
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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