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PPA-904

CAT: 0931-T19525-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T19525-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
30189-85-6
Target
Photosensitizer, Parasite
Related Pathways
Apoptosis, Microbiology/Virology
Purity
0.992
Bioactivity
PPA-904, a specific phenothiazine photosensitizer, is used in photodynamic therapy (PDT) .
Smiles
[Br-].CCCCN(CCCC)c1ccc2nc3ccc(cc3[s+]c2c1)N(CCCC)CCCC
Molecular Formula
C28H42BrN3S
Molecular Weight
532.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Phenothiazin-5-ium, 3,7-bis(dibutylamino)-, bromide
CAS Number30189-85-6
PubChem CID11713505
IUPAC Namedibutyl-[7-(dibutylamino)phenothiazin-3-ylidene]azanium bromide
Molecular FormulaC28H42BrN3S
Molecular Weight532.6
Topological Polar Surface Area43.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity634
SMILES
CCCCN(CCCC)C1=CC2=C(C=C1)N=C3C=CC(=[N+](CCCC)CCCC)C=C3S2.[Br-]
InChI
InChI=1S/C28H42N3S.BrH/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4;/h13-16,21-22H,5-12,17-20H2,1-4H3;1H/q+1;/p-1
InChIKey
LLMPBOPIZQTTLB-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Phenothiazin-5-ium, 3,7-bis(dibutylamino)-, bromide
CAS: 30189-85-6
CID: 11713505
Formula: C28H42BrN3S
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Exact Mass531.22828
Monoisotopic Mass531.22828
Topological Polar Surface Area43.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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