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Molecule
4,4′-Bipyridinium, 1,1′-Diheptyl-, Bromide (1:2)
CAS: 6159-05-3 · C24H38Br2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6159-05-3
- Molecular Formula
- C24H38Br2N2
- Molecular Mass
- 514.39 g/mol
Identifiers
CAS Registry Number
6159-05-3
SMILES
CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1.[Br-].[Br-]
InChI Key
VRXAJMCFEOESJO-UHFFFAOYSA-L
InChI
InChI=1S/C24H38N2.2BrH/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
Names and Synonyms
- 4,4′-Bipyridinium, 1,1′-Diheptyl-, Bromide (1:2) Systematic Name
- 4,4′-Bipyridinium, 1,1′-diheptyl-, bromide (1:2) Synonym
- 4,4′-Bipyridinium, 1,1′-diheptyl-, dibromide Synonym
- 1,1′-Diheptyl-4,4′-bipyridinium dibromide Synonym
- Heptylviologen bromide Synonym
- N,N′-Diheptyl-4,4′-dipyridinium dibromide Synonym
- Diheptylviologen bromide Synonym
- Heptylviologen dibromide Synonym
- N,N′-Diheptyl-4,4′-dipyridylium dibromide Synonym
- N,N′-Diheptyl-4,4′-bipyridinium dibromide Synonym
- 1,1′-Di-N-heptyl-4,4′-dipyridinium dibromide Synonym
- Diheptylviologen dibromide Synonym
- DHPB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.39 g/mol | CAS Common Chemistry |
| 514.3900000000001 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=[N+](C=CC1C=2C=C[N+](=CC2)CCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H38N2.2BrH/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRXAJMCFEOESJO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | 4,4′-Bipyridinium, 1,1′-diheptyl-, bromide (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 7.76 Ų | RDKit |
| LogP | -0.12259999999999494 | RDKit |
| -0.1226 | RDKit | |
| Molar Refractivity | 109.78600000000009 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 512.1401734159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 514.39 g/mol. Edit any field — others recompute live.
