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Molecule
1H-Imidazole, 5,5′-[1,1′-Biphenyl]-4,4′-Diylbis[2-(2S)-2-Pyrrolidinyl-, Hydrochloride (1:4)
CAS: 1009119-83-8 · C26H32Cl4N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1009119-83-8
- Molecular Formula
- C26H32Cl4N6
- Molecular Mass
- 570.40 g/mol
Identifiers
CAS Registry Number
1009119-83-8
SMILES
Cl.Cl.Cl.Cl.c1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1
InChI Key
AYOXSBJGFNPGNK-VDUNKYASSA-N
InChI
InChI=1S/C26H28N6.4ClH/c1-3-21(27-13-1)25-29-15-23(31-25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-16-30-26(32-24)22-4-2-14-28-22;;;;/h5-12,15-16,21-22,27-28H,1-4,13-14H2,(H,29,31)(H,30,32);4*1H/t21-,22-;;;;/m0..../s1
Names and Synonyms
- 1H-Imidazole, 5,5′-[1,1′-Biphenyl]-4,4′-Diylbis[2-(2S)-2-Pyrrolidinyl-, Hydrochloride (1:4) Systematic Name
- 1H-Imidazole, 5,5′-[1,1′-biphenyl]-4,4′-diylbis[2-(2S)-2-pyrrolidinyl-, hydrochloride (1:4) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.40 g/mol | CAS Common Chemistry |
| 570.3960000000003 g/mol | RDKit | |
| 570.396 g/mol | RDKit | |
| 570.384 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=C(NC1C2NCCC2)C=3C=CC(=CC3)C=4C=CC(=CC4)C5=CN=C(N5)C6NCCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28N6.4ClH/c1-3-21(27-13-1)25-29-15-23(31-25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-16-30-26(32-24)22-4-2-14-28-22;;;;/h5-12,15-16,21-22,27-28H,1-4,13-14H2,(H,29,31)(H,30,32);4*1H/t21-,22-;;;;/m0..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYOXSBJGFNPGNK-VDUNKYASSA-N | CAS Common Chemistry |
| Name | 1H-Imidazole, 5,5′-[1,1′-biphenyl]-4,4′-diylbis[2-(2S)-2-pyrrolidinyl-, hydrochloride (1:4) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 81.41999999999999 Ų | RDKit |
| 81.42 Ų | RDKit | |
| LogP | 6.670000000000006 | RDKit |
| 6.67 | RDKit | |
| 6.56 | chempirical lib | |
| Molar Refractivity | 155.9887999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 568.144255744 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 |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 570.40 g/mol. Edit any field — others recompute live.
