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Emedastine
CAS: 87233-61-2 | C17H26N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87233-61-2
Molecular Formula:
C17H26N4O
Molecular Mass:
302.42 g/mol
Names and Synonyms:
Emedastine
1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-
1H-1,4-Diazepine, 1H-benzimidazole deriv.
1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-1H-benzimidazole
Emedastine
1-Methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepane
Identifiers:
SMILES:
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChI:
InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 302.42 g/mol | CAS Common Chemistry |
| 302.422 g/mol | RDKit | |
| 302.210661452 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2N(C1N3CCN(C)CCC3)CCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Emedastine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.53 Ų | RDKit |
| LogP | 2.2146999999999997 | RDKit |
| Molar Refractivity | 90.55300000000007 | RDKit |
