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Molecule
Emedastine Difumarate
CAS: 87233-62-3 · C21H30N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87233-62-3
- Molecular Formula
- C21H30N4O5
- Molecular Mass
- 418.49 g/mol
Identifiers
CAS Registry Number
87233-62-3
SMILES
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O
InChI Key
FGFODSDYSQTNOS-WLHGVMLRSA-N
InChI
InChI=1S/C17H26N4O.C4H4O4/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;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Names and Synonyms
- Emedastine Difumarate Common Name
- 1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-, (2E)-2-butenedioate (1:2) Synonym
- 1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-, (E)-2-butenedioate (1:2) Synonym
- 1H-1,4-Diazepine, 1H-benzimidazole deriv. Synonym
- KB 2413 Synonym
- LY 188695 Synonym
- KG 2413 Synonym
- Emedastine difumarate Synonym
- AL 3432A Synonym
- Rapimine Synonym
- Emadine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.49 g/mol | CAS Common Chemistry |
| 418.49400000000014 g/mol | RDKit | |
| 418.494 g/mol | RDKit | |
| 419.502 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.N=1C=2C=CC=CC2N(C1N3CCN(C)CCC3)CCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N4O.C4H4O4/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;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=FGFODSDYSQTNOS-WLHGVMLRSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | Emedastine difumarate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.13000000000001 Ų | RDKit |
| 108.13 Ų | RDKit | |
| 114.21 Ų | chempirical lib | |
| LogP | 1.9264999999999994 | RDKit |
| 1.9265 | RDKit | |
| Molar Refractivity | 114.96460000000012 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 418.2216200599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 418.49 g/mol. Edit any field — others recompute live.
