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Molecule
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
Identifiers
CAS Registry Number
11006-34-1
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 Key
HWDGVJUIHRPKFR-ZWPRWVNUSA-I
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
Names and Synonyms
- Chlorophyllin Synonym
- 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)- Synonym
- Chlorophyllin, copper sodium complex Synonym
- Chlorine e6, copper deriv., trisodium salt Synonym
- 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)- Synonym
- Sodium-copper chlorin e6 Synonym
- JPM 01-03B Synonym
- Rovisome I Synonym
- Chlorophyllin sodium copper salt Synonym
- Chlorophyllin coppered trisodium salt Synonym
- Copper chlorophyllin a trisodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 724.16 g/mol | CAS Common Chemistry |
| 724.1600000000004 g/mol | RDKit | |
| 733.232 g/mol | chempirical lib | |
| 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 |
| 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 |
| 174.37 Ų | RDKit | |
| LogP | -7.204860000000015 | RDKit |
| -7.2049 | RDKit | |
| Molar Refractivity | 159.48599999999962 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3235 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 723.1232650520002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 724.16 g/mol. Edit any field — others recompute live.
