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Ditercalinium chloride

CAT: 0931-T86279-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T86279-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74517-42-3
Target
DNA/RNA Synthesis
Related Pathways
Cell Cycle/Checkpoint, DNA Damage/DNA Repair
Bioactivity
Ditercalinium chloride, an anticancer agent, inhibits human DNA polymerase gamma activity and can deplete mitochondrial DNA in both mouse and human cells. Additionally, Ditercalinium chloride is a potential ligand against the COMMD10-AP3S1 fusion protein [1] [2].
Smiles
COC1=CC=C2NC3=C(C4=C[N+](CCN5CCC(C6CCN(CC6)CC[N+]7=CC=C8C=CC9=C(C%10=CC(OC)=CC=C%10N9)C8=C7)CC5)=CC=C4C=C3)C2=C1.[Cl-].[Cl-]
Molecular Formula
C46H50Cl2N6O2
Molecular Weight
789.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ditercalinium Chloride

See also: Ditercalinium (has active moiety).

CAS Number74517-42-3
PubChem CID71541
IUPAC Name10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium dichloride
Molecular FormulaC46H50Cl2N6O2
Molecular Weight789.8
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count56
Formal Charge0
Complexity1130
SMILES
COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CCN5CCC(CC5)C6CCN(CC6)CC[N+]7=CC8=C(C=CC9=C8C1=C(N9)C=CC(=C1)OC)C=C7.[Cl-].[Cl-]
InChI
InChI=1S/C46H48N6O2.2ClH/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44;;/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3;2*1H
InChIKey
FWBSWSRNGHRDFZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ditercalinium Chloride
CAS: 74517-42-3
CID: 71541
Formula: C46H50Cl2N6O2
MW: 789.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight789.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass788.3372302
Monoisotopic Mass788.3372302
Topological Polar Surface Area64.3 Ų
Heavy Atom Count56
Formal Charge0
Complexity1130
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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Alternative Products

CatalogName
HY-19587-01Ditercalinium (chloride)
GTR19235483-01Ditercalinium chloride
189775-01Phenyl Methanesulphonyl Chloride (α-Toluenesulphonyl Chloride; Phenylmethylsulphonyl Chloride)
HY-W012954S-01TMA chloride-d12 (chloride)
3125490Tin chloride (stannous chloride)
3121645Cobalt chloride (Cobaltous chloride)
3121825Cupric chloride (Copper chloride)
sc-279274Lithium chloride-potassium chloride
TRC-B188800-5GPhenylacetyl Chloride(Benzeneacetyl Chloride)
3125225Stannous chloride (tin chloride)

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