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Molecule
Phenanthridinium, 3,8-Diamino-5-Methyl-6-Phenyl-, Bromide (1:1)
CAS: 518-67-2 · C20H18BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 518-67-2
- Molecular Formula
- C20H18BrN3
- Molecular Mass
- 380.29 g/mol
Identifiers
CAS Registry Number
518-67-2
SMILES
Br.Cn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1
InChI Key
MQOKYEROIFEEBH-UHFFFAOYSA-N
InChI
InChI=1S/C20H17N3.BrH/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13;/h2-12,22H,21H2,1H3;1H
Names and Synonyms
- Phenanthridinium, 3,8-Diamino-5-Methyl-6-Phenyl-, Bromide (1:1) Systematic Name
- Phenanthridinium, 3,8-diamino-5-methyl-6-phenyl-, bromide (1:1) Synonym
- Phenanthridinium, 3,8-diamino-5-methyl-6-phenyl-, bromide Synonym
- 3,8-Diamino-5-methyl-6-phenylphenanthridinium bromide Synonym
- Dimidium bromide Synonym
- Phenanthridinium compound 1553 Synonym
- Phenanthridium 1553 Synonym
- Trypadine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.29 g/mol | CAS Common Chemistry |
| 380.28900000000016 g/mol | RDKit | |
| 380.289 g/mol | RDKit | |
| Canonical SMILES | [Br-].NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H17N3.BrH/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13;/h2-12,22H,21H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MQOKYEROIFEEBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | Phenanthridinium, 3,8-diamino-5-methyl-6-phenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.8 Ų | RDKit |
| 50.02 Ų | chempirical lib | |
| LogP | 4.589670000000003 | RDKit |
| 4.5897 | RDKit | |
| Molar Refractivity | 105.56609999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 379.068409676 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 |
|---|
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 = 380.29 g/mol. Edit any field — others recompute live.
