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Molecule
4,4′-Bipyridinium, 1,1′-Bis(Phenylmethyl)-, Chloride (1:2)
CAS: 1102-19-8 · C24H22Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1102-19-8
- Molecular Formula
- C24H22Cl2N2
- Molecular Mass
- 409.36 g/mol
Identifiers
CAS Registry Number
1102-19-8
SMILES
[Cl-].[Cl-].c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChI Key
NLOIIDFMYPFJKP-UHFFFAOYSA-L
InChI
InChI=1S/C24H22N2.2ClH/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
Names and Synonyms
- 4,4′-Bipyridinium, 1,1′-Bis(Phenylmethyl)-, Chloride (1:2) Systematic Name
- 4,4′-Bipyridinium, 1,1′-bis(phenylmethyl)-, chloride (1:2) Synonym
- 4,4′-Bipyridinium, 1,1′-dibenzyl-, dichloride Synonym
- 4,4′-Bipyridinium, 1,1′-bis(phenylmethyl)-, dichloride Synonym
- 1,1′-Dibenzyl-4,4′-bipyridinium dichloride Synonym
- 1,1′-Dibenzyl-4,4′-dipyridinium dichloride Synonym
- Benzylviologen chloride Synonym
- N,N′-Dibenzyl-4,4′-dipyridinium dichloride Synonym
- Benzylviologen dichloride Synonym
- N,N′-Dibenzyl-4,4′-bipyridinium dichloride Synonym
- Dibenzylviologen dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.36 g/mol | CAS Common Chemistry |
| 409.36000000000007 g/mol | RDKit | |
| 409.354 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+]2=CC=C(C=C2)C=3C=C[N+](=CC3)CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H22N2.2ClH/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLOIIDFMYPFJKP-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 238 °C (decomp) | CAS Common Chemistry |
| Name | 4,4′-Bipyridinium, 1,1′-bis(phenylmethyl)-, chloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 7.76 Ų | RDKit |
| LogP | -1.9667999999999914 | RDKit |
| -1.9668 | RDKit | |
| Molar Refractivity | 103.35600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 408.116004064 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
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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 = 409.36 g/mol. Edit any field — others recompute live.
