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Molecule
2-(1-Hexyloxyethyl)-2-Devinyl Pyropheophorbide-A
CAS: 149402-51-7 · C39H48N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149402-51-7
- Molecular Formula
- C39H48N4O4
- Molecular Mass
- 636.84 g/mol
Identifiers
CAS Registry Number
149402-51-7
SMILES
CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
InChI Key
PVXGCBZIVFCMJK-UOFJUDOESA-N
InChI
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17?,31-18-,32-18?,33-19?,38-27?/t21-,24?,26-/m0/s1
Names and Synonyms
- 2-(1-Hexyloxyethyl)-2-Devinyl Pyropheophorbide-A Systematic Name
- 3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)- Synonym
- (3S,4S)-14-Ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid Synonym
- 3-Devinyl-3-(1′-hexyloxy)ethylpyropheophorbide A Synonym
- HPPH Synonym
- 3-[1′-(Hexyloxy)ethyl]-3-devinylpyropheophorbide a Synonym
- 2-[1′-(Hexyloxy)ethyl]-2-devinylpyropheophorbide a Synonym
- Photochlor Synonym
- 2-(1-Hexyloxyethyl)-2-devinylpyropheophorbide a Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 636.84 g/mol | CAS Common Chemistry |
| 636.8370000000001 g/mol | RDKit | |
| 636.837 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-(1-Hexyloxyethyl)-2-devinyl_pyropheophorbide-a | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC1C2=NC(=CC=3NC(C=C4N=C(C=C5NC=6C(C(=O)CC62)=C5C)C(=C4C)CC)=C(C3C)C(OCCCCCC)C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17?,31-18-,32-18?,33-19?,38-27?/t21-,24?,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PVXGCBZIVFCMJK-UOFJUDOESA-N | CAS Common Chemistry |
| Name | Photochlor | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.96 Ų | RDKit |
| 112.32 Ų | chempirical lib | |
| LogP | 9.421140000000001 | RDKit |
| 9.4211 | RDKit | |
| Molar Refractivity | 187.8236999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4872 | RDKit |
| 0.49 | chempirical lib | |
| Exact Mass | 636.367556016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 636.84 g/mol. Edit any field — others recompute live.
