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Imidocarb Dipropionate
CAS: 55750-06-6 | C22H26N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55750-06-6
Molecular Formula:
C22H26N6O3
Molecular Mass:
422.49 g/mol
Names and Synonyms:
Imidocarb Dipropionate
Propanoic acid, compd. with N,N′-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea (2:1)
Urea, N,N′-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-, dipropanoate
Imidocarb dipropionate
Imizol
Imizol (antiprotozoal)
N,N′-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dipropanoate
Carbesia
Imidox
Identifiers:
SMILES:
CCC(=O)O.OC(=Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChI:
InChI=1S/C19H20N6O.C3H6O2/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2H2,1H3,(H,4,5)
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 | 422.49 g/mol | CAS Common Chemistry |
| 422.48900000000015 g/mol | RDKit | |
| 422.20663869200007 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC.O=C(NC1=CC=CC(=C1)C2=NCCN2)NC3=CC=CC(=C3)C4=NCCN4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N6O.C3H6O2/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2H2,1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=IRPJGGHUXQZOQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidocarb dipropionate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 130.7 Ų | RDKit |
| LogP | 2.5248 | RDKit |
| Molar Refractivity | 122.97070000000004 | RDKit |
