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Chlorophyllin
CAS: 11006-34-1 | C34H31CuN4Na3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
11006-34-1
Molecular Formula:
C34H31CuN4Na3O6
Molecular Mass:
724.16 g/mol
Names and Synonyms:
Chlorophyllin
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-)-κN21,κN22,κN23,κN24]-, sodium (1:3), (SP-4-2)-
Chlorophyllin, copper sodium complex
Chlorine e6, copper deriv., trisodium salt
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-)-κN21,κN22,κN23,κN24]-, trisodium, (SP-4-2)-
Sodium-copper chlorin e6
JPM 01-03B
Rovisome I
Chlorophyllin sodium copper salt
Chlorophyllin coppered trisodium salt
Copper chlorophyllin a trisodium salt
Identifiers:
SMILES:
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[n-]c(cc1[n-]2)c(C)c5CC)C(C)=C4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C.[Cu+2].[Na+].[Na+].[Na+]
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/t17-,21-;;;;/m0..../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 724.16 g/mol | CAS Common Chemistry |
| 724.1600000000004 g/mol | RDKit | |
| 723.1232650520002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorophyllin | CAS Common Chemistry |
| Canonical SMILES | [Na+].O=C([O-])C1=C2C(=C3[N]4=C(C=C5C(=C(C=C)C6=CC=7C(=C(C8=CC(=C1C)[N-]2[Cu+2]4([N]78)[N-]65)CC)C)C)C(C)C3CCC(=O)[O-])CC(=O)[O-] | CAS Common Chemistry |
| 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/t17-,21-;;;;/m0..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HWDGVJUIHRPKFR-ZWPRWVNUSA-I | CAS Common Chemistry |
| Name | Chlorophyllin, copper sodium complex | CAS Common Chemistry |
| Chlorophyllin | CAS Common Chemistry | |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 174.36999999999998 Ų | RDKit |
| LogP | -7.204860000000015 | RDKit |
| Molar Refractivity | 159.48599999999962 | RDKit |
