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Molecule
2-Propyl-4-Methyl-6-(1-Methylbenzimidazol-2-Yl)Benzimidazole
CAS: 152628-02-9 · C19H20N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152628-02-9
- Molecular Formula
- C19H20N4
- Molecular Mass
- 304.40 g/mol
Identifiers
CAS Registry Number
152628-02-9
SMILES
CCCc1nc2cc(-c3nc4ccccc4n3C)cc(C)c2[nH]1
InChI Key
ILXRSCZVHSZGCS-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)
Names and Synonyms
- 2-Propyl-4-Methyl-6-(1-Methylbenzimidazol-2-Yl)Benzimidazole Synonym
- 2,5′-Bi-1H-benzimidazole, 1,7′-dimethyl-2′-propyl- Synonym
- 1,7′-Dimethyl-2′-propyl-2,5′-bi-1H-benzimidazole Synonym
- 2-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazole Synonym
- 4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole Synonym
- 1,7′-Dimethyl-2′-propyl-2,5′-bibenzimidazole Synonym
- 2-Propyl-4-methyl-6-(1-methylbenzimidazole-2-yl)benzimidazole Synonym
- 1,7′-Dimethyl-2′-propyl-1H,1′H-2,5′-bibenzo[d]imidazole Synonym
- 2-n-Propyl-4-methyl-6-(1′-methylbenzimidazole-2-yl)benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.40 g/mol | CAS Common Chemistry |
| 304.39700000000005 g/mol | RDKit | |
| 304.397 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2N(C1C=3C=C4NC(=NC4=C(C3)C)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=ILXRSCZVHSZGCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-135 °C @ Solvent: Tetrahydrofuran | CAS Common Chemistry |
| Name | 2-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 46.5 Ų | RDKit |
| LogP | 4.377520000000002 | RDKit |
| 4.3775 | RDKit | |
| Molar Refractivity | 94.53370000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 304.16879664000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 304.40 g/mol. Edit any field — others recompute live.
