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Molecule
Hematoporphyrin Dihydrochloride
CAS: 17696-69-4 · C34H40Cl2N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17696-69-4
- Molecular Formula
- C34H40Cl2N4O6
- Molecular Mass
- 671.62 g/mol
Identifiers
CAS Registry Number
17696-69-4
SMILES
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O.Cl.Cl
InChI Key
QCLJGYHFHNRFIL-PLTHMAMMSA-N
InChI
InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11?,26-13-,27-14?,28-14-,29-12?,30-13?;;
Names and Synonyms
- Hematoporphyrin Dihydrochloride Synonym
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, hydrochloride (1:2) Synonym
- 2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, dihydrochloride Synonym
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-, dihydrochloride Synonym
- Hematoporphyrin dihydrochloride Synonym
- Hematoporphyrin IX dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 671.62 g/mol | CAS Common Chemistry |
| 671.6220000000002 g/mol | RDKit | |
| 671.622 g/mol | RDKit | |
| 671.616 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CCC=1C=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)O)C(=C4C)C(O)C)C(=C3C)C(O)C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11?,26-13-,27-14?,28-14-,29-12?,30-13?;; | CAS Common Chemistry |
| InChI Key | InChIKey=QCLJGYHFHNRFIL-PLTHMAMMSA-N | CAS Common Chemistry |
| Name | Hematoporphyrin dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 172.41999999999996 Ų | RDKit |
| 172.42 Ų | RDKit | |
| 163.78 Ų | chempirical lib | |
| LogP | 6.952740000000009 | RDKit |
| 6.9527 | RDKit | |
| 6.32 | chempirical lib | |
| Molar Refractivity | 185.0885999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 670.2324903600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 671.62 g/mol. Edit any field — others recompute live.
