Back to Search
Molecule
Dihydroethidium
CAS: 104821-25-2 · C21H21N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104821-25-2
- Molecular Formula
- C21H21N3
- Molecular Mass
- 315.42 g/mol
Identifiers
CAS Registry Number
104821-25-2
SMILES
CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1
InChI Key
XYJODUBPWNZLML-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,21H,2,22-23H2,1H3
Names and Synonyms
- Dihydroethidium Common Name
- 3,8-Phenanthridinediamine, 5-ethyl-5,6-dihydro-6-phenyl- Synonym
- 3,8-Phenanthridinediamine, 5-ethyl-5,6-dihydro-6-phenyl-, (±)- Synonym
- 5-Ethyl-5,6-dihydro-6-phenyl-3,8-phenanthridinediamine Synonym
- Hydroethidine Synonym
- PD-MY 003 Synonym
- Dihydroethidium Synonym
- 5,6-Dihydro-5-ethyl-6-phenylphenanthridine-3,8-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.42 g/mol | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=2C3=CC=C(N)C=C3C(C=4C=CC=CC4)N(C2C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,21H,2,22-23H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYJODUBPWNZLML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydroethidium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.28 Ų | RDKit |
| 55.05 Ų | chempirical lib | |
| LogP | 4.447300000000002 | RDKit |
| 4.4473 | RDKit | |
| Molar Refractivity | 102.0078 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 315.17354767200004 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 = 315.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21N3.
