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Ferroquine 50mg

CAT: 0628-A12191-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A12191-50Size:50 mg
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CAS Number
185055-67-8

Chemical Information

Ferroquine

an antimalarial agent; structure in first source

CAS Number185055-67-8
PubChem CID140118553
IUPAC Name7-chloro-N-[[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-yl]methyl]quinolin-4-amine;cyclopenta-1,3-diene;iron(2+)
Molecular FormulaC23H24ClFeN3
Molecular Weight433.8
Topological Polar Surface Area28.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity419
SMILES
CN(C)CC1=CC=C[C-]1CNC2=C3C=CC(=CC3=NC=C2)Cl.[CH-]1C=CC=C1.[Fe+2]
InChI
InChI=1S/C18H19ClN3.C5H5.Fe/c1-22(2)12-14-5-3-4-13(14)11-21-17-8-9-20-18-10-15(19)6-7-16(17)18;1-2-4-5-3-1;/h3-10H,11-12H2,1-2H3,(H,20,21);1-5H;/q2*-1;+2
InChIKey
DDENDDKMBDTHAX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ferroquine
CAS: 185055-67-8
CID: 140118553
Formula: C23H24ClFeN3
MW: 433.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass433.100811
Monoisotopic Mass433.100811
Topological Polar Surface Area28.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity419
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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