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Heptamidine

CAT: 0013-GTR19205653-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205653-01Size:25 mg
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Description
Heptamidine is a pentamidine analog that selectively inhibits the S100B protein with a Kd of 6.9 μM. This tool compound demonstrates selective cytotoxicity against S100B-overexpressing melanoma cells in vitro and is applied in melanoma and myotonic dystrophy research.
CAS Number
94345-47-8
Smiles
O (CCCCCCCOC1=CC=C (C (=N) N) C=C1) C2=CC=C (C (=N) N) C=C2
Molecular Formula
C21H28N4O2
Molecular Weight
368.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4,4'-[heptane-1,7-Diylbis(Oxy)]dibenzenecarboximidamide
CAS Number94345-47-8
PubChem CID9929221
IUPAC Name4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide
Molecular FormulaC21H28N4O2
Molecular Weight368.5
XLogP3.5
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count27
Formal Charge0
Complexity401
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCCCCOC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)
InChIKey
IUJKKCRARYRWFG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-[heptane-1,7-Diylbis(Oxy)]dibenzenecarboximidamide
CAS: 94345-47-8
CID: 9929221
Formula: C21H28N4O2
MW: 368.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.5
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass368.22122615
Monoisotopic Mass368.22122615
Topological Polar Surface Area118 Ų
Heavy Atom Count27
Formal Charge0
Complexity401
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-16918Heptamidine
MBS3613381-01Heptamidine dimethanesulfonate
HY-16918A-01Heptamidine (dimethanesulfonate)

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