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Molecule
Sodium Copper Chlorophyllin
CAS: 28302-36-5 · C34H29CuN4Na3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28302-36-5
- Molecular Formula
- C34H29CuN4Na3O7
- Molecular Mass
- 738.14 g/mol
Identifiers
CAS Registry Number
28302-36-5
SMILES
C=Cc1c(C)c2[n-]c1=CC1=NC(=C(CC)C1=C[O-])C=C1N=C(C(CC(=O)[O-])=C3N=C(C=2)C(C)C3CCC(=O)[O-])C(C(=O)[O-])=C1C.[Cu+2].[Na+].[Na+].[Na+]
InChI Key
KYLOFEQLMQEHBO-UHFFFAOYSA-I
InChI
InChI=1S/C34H34N4O7.Cu.3Na/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;;;;/h6,11-14,16,20H,1,7-10H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);;;;/q;+2;3*+1/p-5
Names and Synonyms
- Sodium Copper Chlorophyllin Common Name
- Cuprate(3-), [(7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-17-formyl-7,8-dihydro-2,8,12-trimethyl-21H,23H-porphine-7-propanoato(5-)-κN21,κN22,κN23,κN24]-, sodium (1:3), (SP-4-2)- Synonym
- Copper, [dihydrogen 21-carboxy-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, trisodium salt Synonym
- Rhodine g, copper deriv., trisodium salt Synonym
- Cuprate(3-), [(7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-17-formyl-7,8-dihydro-2,8,12-trimethyl-21H,23H-porphine-7-propanoato(5-)-κN21,κN22,κN23,κN24]-, trisodium, (SP-4-2)- Synonym
- Sodium copper chlorophyllin Synonym
- Chloron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 738.14 g/mol | CAS Common Chemistry |
| 738.1430000000004 g/mol | RDKit | |
| 738.143 g/mol | RDKit | |
| 747.215 g/mol | chempirical lib | |
| Canonical SMILES | [Na+].O=CC=1C=2C=C3C(C=C)=C(C4=CC5=[N]6C(=C(C7=C(C(=O)[O-])C(=C8C=C(C1CC)[N]2[Cu+2]6([N-]34)[N-]87)C)CC(=O)[O-])C(CCC(=O)[O-])C5C)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H34N4O7.Cu.3Na/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;;;;/h6,11-14,16,20H,1,7-10H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);;;;/q;+2;3*+1/p-5 | CAS Common Chemistry |
| InChI Key | InChIKey=KYLOFEQLMQEHBO-UHFFFAOYSA-I | CAS Common Chemistry |
| Name | Sodium copper chlorophyllin | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 194.63 Ų | RDKit |
| LogP | -10.42178000000002 | RDKit |
| -10.4218 | RDKit | |
| Molar Refractivity | 159.8099999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 737.1025296080002 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 |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 738.14 g/mol. Edit any field — others recompute live.
