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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 5522-66-7, Protoporphyrin dimethyl ester, Protoporphyrin ix dimethylester, Protoporphyrin ix, dimethyl ester, 6164-53-0, Methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

Molecular Formula

C₃₆H₃₈N₄O₄

Molecular Weight

590.7 g/mol

InChI Key

LQBPATQBTSBIIH-UHFFFAOYSA-N

1 2D Structure

Protoporphyrin IX Dimethyl Ester

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

2.1.2 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

2.1.3 InChI Key

LQBPATQBTSBIIH-UHFFFAOYSA-N

2.1.4 Canonical 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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Dimethyl Protoporphyrin Ix

2. Protoporphyrin Dimethyl Ester

2.2.2 Depositor-Supplied Synonyms

1. 5522-66-7

2. Protoporphyrin Dimethyl Ester

3. Protoporphyrin Ix Dimethylester

4. Protoporphyrin Ix, Dimethyl Ester

5. 6164-53-0

6. Methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

7. Nsc19666

8. Dimethylprotoporphyrin Ix Dimethyl Ester

9. Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoate

10. Dimethyl 8,13-divinyl-3,7,12,17-tetramethyl-21h,23h-porphine-2,18-dipropionate

11. 21h,23h-porphine-2,18-dipropanoic Acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, 2,18-dimethyl Ester

12. Ooporpyhrin Dimethyl Ester

13. Chembl12467

14. Schembl498561

15. Protoporphyrin Ix,dimethyl Ester

16. Schembl13879285

17. Dtxsid40889376

18. Chebi:169553

19. Stl578324

20. Akos037645469

21. Cs-w009596

22. As-60933

23. Db-053957

24. Ft-0636011

25. Protoporphyrin Ix Dimethyl Ester, ~90% (hplc)

26. A870251

27. W-105577

28. 2, 3,7,12,17-tetramethyl-8,13-divinyl-, Dimethyl Ester

29. 2,7,13,17-tetramethyl-3,18-divinyl-8,12-bis[2-(methoxycarbonyl)ethyl]-21h,23h-porphyrin

30. 21h,18-dipropanoic Acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, Dimethyl Ester

31. Dimethyl 3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoate

32. Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoic Acid

33. Dimethyl-8,13-bi8(vinyl)-3,7,12,17-tetramethyl-21h,23h-porphine-2,18-dipropionate

34. Dimethyl-8,13-bi8(vinyl)-3,7,12,17-tetramethyl-21h,23hporphine-2,18-dipropionate

35. 2,7,12,18-tetramethyl-3,8-divinyl-21h,23h-porphyrin-13,17-bis(propanoic Acid Methyl) Ester

36. 3,7,12,17-tetramethyl-8,13-divinyl-21h,23h-porphyrin-2,18-bis(propionic Acid Methyl) Ester

37. 7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoic Acid, Dimethyl Ester

38. Methyl 3-[(1z,4z,9z,15z)-18-(3-methoxy-3-oxo-propyl)-3,7,12,17-tetramethyl-8,13-divinyl-21,23-dihydroporphyrin-2-yl]propanoate

39. Methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1?,?.1?,??.1??,??]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₈N₄O₄
Molecular Weight	590.7 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	590.28930571 g/mol
Monoisotopic Mass	590.28930571 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1040
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1