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PH 1008

CAT: 0931-T33958-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T33958-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
126265-02-9
Target
Others
Related Pathways
Others
Bioactivity
PH 1008 is a porphyrin photosensitizer that may be useful as a diagnostic tool.
Smiles
O=C(OCC[N+](C)(C)C)CCC=1C=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)OCC[N+](C)(C)C)C(C=C)=C4C)C(C=C)=C3C)C1C
Molecular Formula
C44H58N6O4
Molecular Weight
734.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[3-[7,12-Bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,22-dihydroporphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
CAS Number126265-02-9
PubChem CID137321914
IUPAC Name2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,22-dihydroporphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
Molecular FormulaC44H58N6O4+2
Molecular Weight735.0
XLogP5.4
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count54
Formal Charge2
Complexity1280
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4C)C=C)C(=C3CCC(=O)OCC[N+](C)(C)C)C)CCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C44H58N6O4/c1-13-31-27(3)35-23-36-29(5)33(15-17-43(51)53-21-19-49(7,8)9)41(47-36)26-42-34(16-18-44(52)54-22-20-50(10,11)12)30(6)38(48-42)25-40-32(14-2)28(4)37(46-40)24-39(31)45-35/h13-14,23-26,46,48H,1-2,15-22H2,3-12H3/q+2
InChIKey
DOGFSRZSTKQSGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[3-[7,12-Bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,22-dihydroporphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
CAS: 126265-02-9
CID: 137321914
Formula: C44H58N6O4+2
MW: 735.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight735.0
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass734.45195435
Monoisotopic Mass734.45195435
Topological Polar Surface Area110 Ų
Heavy Atom Count54
Formal Charge2
Complexity1280
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

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