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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

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 Formula	C₃₄H₃₁CuN₄Na₃O₆
Molecular Weight	724.1 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	723.123265 g/mol
Monoisotopic Mass	723.123265 g/mol
Topological Polar Surface Area	165 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1750
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	5