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Chemistry

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Also known as: 85536-03-4, Chlorophyllin sodium copper salt, Copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate, Chlorophyllins, Chlorophyllide cu complex sodium salt, Derifil (tn)
Molecular Formula
C34H31CuN4Na3O6
Molecular Weight
724.1  g/mol
InChI Key
HWDGVJUIHRPKFR-UHFFFAOYSA-I

Sodium-Copper Chlorin E6
1 2D Structure

Sodium-Copper Chlorin E6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate
2.1.2 InChI
InChI=1S/C34H36N4O6.Cu.3Na/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);;;;/q;+2;3*+1/p-5
2.1.3 InChI Key
HWDGVJUIHRPKFR-UHFFFAOYSA-I
2.1.4 Canonical SMILES
CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 85536-03-4

2. Chlorophyllin Sodium Copper Salt

3. Copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate

4. Chlorophyllins

5. Chlorophyllide Cu Complex Sodium Salt

6. Derifil (tn)

7. Einecs 287-483-3

8. Sodiumcopperchlorophyllin

9. Dsstox_cid_25956

10. Dsstox_rid_81252

11. Dsstox_gsid_45956

12. Sodium Copper Chlorophyllin (jan)

13. Bcp30570

14. Tox21_111482

15. Akos037515776

16. Chlorophyllin Copper Complex Sodium (usp)

17. Cas-11006-34-1

18. D06465

19. J-002369

20. W-107061

21. Cuprate(3-), [(7s,8s)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21h,23h-porphine-7-propanoato(5-)-.kappa.n21,.kappa.n22,.kappa.n23,.kappa.n24]-, Trisodium, (sp-4-2)-

22. Natural Green 3;potassium Sodium Copper Chlorophyllin;chlorophyl Cu Complex;copper Sodium Chlorophyllin

2.3 Create Date
2008-02-08
3 Chemical and Physical Properties
Molecular Weight 724.1 g/mol
Molecular Formula C34H31CuN4Na3O6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass723.123265 g/mol
Monoisotopic Mass723.123265 g/mol
Topological Polar Surface Area165 Ų
Heavy Atom Count48
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count5

API Reference Price

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15-May-2023
27-Oct-2023
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