Back to Search
Molecule
Protoporphyrin Disodium
CAS: 50865-01-5 · C34H34N4Na2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50865-01-5
- Molecular Formula
- C34H34N4Na2O4
- Molecular Mass
- 608.65 g/mol
Identifiers
CAS Registry Number
50865-01-5
SMILES
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.[Na].[Na]
InChI Key
PAQQWLMLODZDNZ-CVAGSFOQSA-N
InChI
InChI=1S/C34H34N4O4.2Na/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/b25-13?,26-13-,27-14-,28-15-,29-14?,30-15?,31-16?,32-16-;;
Names and Synonyms
- Protoporphyrin Disodium Synonym
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, sodium salt (1:2) Synonym
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, disodium salt Synonym
- Disodium protoporphyrin Synonym
- Protoporphyrin IX disodium salt Synonym
- Protoporphyrin disodium salt Synonym
- Protoporphyrin sodium salt Synonym
- Protoporphyrin sodium Synonym
- Protoporphyrin disodium Synonym
- Prolmon Synonym
- Depocolin S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.65 g/mol | CAS Common Chemistry |
| 608.6500000000004 g/mol | RDKit | |
| 610.666 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCC=1C=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)O)C(C=C)=C4C)C(C=C)=C3C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C34H34N4O4.2Na/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/b25-13?,26-13-,27-14-,28-15-,29-14?,30-15?,31-16?,32-16-;; | CAS Common Chemistry |
| InChI Key | InChIKey=PAQQWLMLODZDNZ-CVAGSFOQSA-N | CAS Common Chemistry |
| Name | Protoporphyrin disodium | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.96 Ų | RDKit |
| 123.32 Ų | chempirical lib | |
| LogP | 6.742440000000007 | RDKit |
| 6.7424 | RDKit | |
| Molar Refractivity | 180.07399999999967 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 608.237544128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 608.65 g/mol. Edit any field — others recompute live.
