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ACTIVE PHARMA INGREDIENTS

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Also known as: 17696-69-4, Haematoporphyrin dihydrochloride, Hematoporphyrin (dihydrochloride), 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride, Apiabasilon, Vitamorell

Molecular Formula

C₃₄H₄₀Cl₂N₄O₆

Molecular Weight

671.6 g/mol

InChI Key

WZQQOXSHARXAID-UHFFFAOYSA-N

1 2D Structure

Hematoporphyrin Dihydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

2.1.2 InChI

InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H

2.1.3 InChI Key

WZQQOXSHARXAID-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17696-69-4

2. Haematoporphyrin Dihydrochloride

3. Hematoporphyrin (dihydrochloride)

4. 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic Acid;dihydrochloride

5. Apiabasilon

6. Vitamorell

7. Ematoporfirina

8. Ematoporfirina [italian]

9. 21h,23h-porphine-2,18-dipropanoic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, Dihydrochloride

10. Hematoporphyrin Hcl

11. O535a6s0t2

12. Hematoporphyrin Dichydrochloride

13. 21h,23h-porphine-2,18-dipropanoic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, Hydrochloride (1:2)

14. Einecs 241-699-4

15. Mfcd00013470

16. Unii-o535a6s0t2

17. 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic Acid 2hcl

18. Acido 1,3,5,8-tetrametil-2,4-bis(idrossietil)porpfina-6,7-dipropionico Dicloridrato

19. Spectrum700024

20. 21h,23h-porphine-2,18-propanoic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, 2hcl

21. Schembl498346

22. Schembl498777

23. Chembl1319648

24. Hy-b0754a

25. Ccg-38689

26. Akos015911627

27. Cs-5467

28. Ncgc00095869-01

29. Ncgc00095869-02

30. Ncgc00095869-03

31. 2,18-porphinedipropionic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, Dihydrochloride

32. Hematoporphyrin Dihcl Cas 17696-69-4

33. Ft-0626880

34. H-1450

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₀Cl₂N₄O₆
Molecular Weight	671.6 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	670.2324904 g/mol
Monoisotopic Mass	670.2324904 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3