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Protoporphyrin IX Dimethyl Ester

CAT: 0572-TRC-P838900-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P838900-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5522-66-7
Synonyms
Protoporphyrin IX di-Me Ester; 3,7,12,17-Tetramethyl-8,13-divinyldimethyl Ester 2,18-Porphinedipropionic Acid; NSC 19666;
Hazard Statement
Causes skin irritation
Smiles
COC(=O)CCC1=C(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(=O)OC)c5C)c(C)c4C=C)c(C)c3C=C
Molecular Formula
C36H38N4O4
Molecular Weight
590.71
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

21H,23H-Porphine-2,18-dipropanoic acid-7,12-di(ethenyl-2-14C)-3,8,13,17-tetramethyldimethylester

Dimethylprotoporphyrin IX dimethyl ester is a member of porphyrins.

CAS Number5522-66-7
PubChem CID194637
IUPAC Namemethyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
Molecular FormulaC36H38N4O4
Molecular Weight590.7
XLogP5.3
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C=C
InChI
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3
InChIKey
LQBPATQBTSBIIH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 21H,23H-Porphine-2,18-dipropanoic acid-7,12-di(ethenyl-2-14C)-3,8,13,17-tetramethyldimethylester
CAS: 5522-66-7
CID: 194637
Formula: C36H38N4O4
MW: 590.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.7
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass590.28930571
Monoisotopic Mass590.28930571
Topological Polar Surface Area110 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
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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HY-N13670Forsythide dimethyl ester
282090-01Methotrexate dimethyl ester
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