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Molecule
Ethidium Bromide
CAS: 1239-45-8 · C21H20BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1239-45-8
- Molecular Formula
- C21H20BrN3
- Molecular Mass
- 394.32 g/mol
Identifiers
CAS Registry Number
1239-45-8
SMILES
Br.CCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1
InChI Key
ZMMJGEGLRURXTF-UHFFFAOYSA-N
InChI
InChI=1S/C21H19N3.BrH/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;/h3-13,23H,2,22H2,1H3;1H
Names and Synonyms
- Ethidium Bromide Common Name
- Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-, bromide (1:1) Synonym
- Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-, bromide Synonym
- 3,8-Diamino-5-ethyl-6-phenylphenanthridinium bromide Synonym
- 2,7-Diamino-9-phenyl-10-ethylphenanthridinium bromide Synonym
- 2,7-Diamino-9-phenylphenanthridine ethobromide Synonym
- Dromilac Synonym
- Ethidium bromide Synonym
- Homidium bromide Synonym
- 2,7-Diamino-10-ethyl-9-phenylphenanthridinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.32 g/mol | CAS Common Chemistry |
| 394.31600000000014 g/mol | RDKit | |
| 394.316 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethidium_bromide | CAS Common Chemistry |
| Canonical SMILES | [Br-].NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C21H19N3.BrH/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;/h3-13,23H,2,22H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZMMJGEGLRURXTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethidium bromide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.8 Ų | RDKit |
| 50.02 Ų | chempirical lib | |
| LogP | 5.072570000000004 | RDKit |
| 5.0726 | RDKit | |
| Molar Refractivity | 110.2591 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 393.08405974 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 394.32 g/mol. Edit any field — others recompute live.
