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4,4′-Bipyridinium, 1,1′-Diheptyl-, Bromide (1:2)
CAS: 6159-05-3 | C24H38Br2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6159-05-3
Molecular Formula:
C24H38Br2N2
Molecular Mass:
514.39 g/mol
Names and Synonyms:
4,4′-Bipyridinium, 1,1′-Diheptyl-, Bromide (1:2)
4,4′-Bipyridinium, 1,1′-diheptyl-, bromide (1:2)
4,4′-Bipyridinium, 1,1′-diheptyl-, dibromide
1,1′-Diheptyl-4,4′-bipyridinium dibromide
Heptylviologen bromide
N,N′-Diheptyl-4,4′-dipyridinium dibromide
Diheptylviologen bromide
Heptylviologen dibromide
N,N′-Diheptyl-4,4′-dipyridylium dibromide
N,N′-Diheptyl-4,4′-bipyridinium dibromide
1,1′-Di-N-heptyl-4,4′-dipyridinium dibromide
Diheptylviologen dibromide
DHPB
Identifiers:
SMILES:
CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1.[Br-].[Br-]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.39 g/mol | CAS Common Chemistry |
| 514.3900000000001 g/mol | RDKit | |
| 512.1401734159999 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 |
| Molar Refractivity | 109.78600000000009 | RDKit |
