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Diphemanil Methyl Sulfate
CAS: 62-97-5 | C21H27NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62-97-5
Molecular Formula:
C21H27NO4S
Molecular Mass:
389.52 g/mol
Names and Synonyms:
Diphemanil Methyl Sulfate
Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate (1:1)
Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate
4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate
Demotil
N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate
Diphemanil
Diphenatil
Diphenmanil methylsulfate
Diphenmethanil
Diphenmethanil methylsulfate
Nivelona
Prantal
Vagophemanil
Vagophemanil methyl sulfate
Diphemanil methyl sulfate
Diphemanil methosulfate
Nivelon
Prantil
Prentol
Talpran
Variton
Diphemanil metilsulfate
NSC 41725
Biphemanil
Identifiers:
SMILES:
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChI:
InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
Key Properties
Melting Point
194.5 °C
CAS Common Chemistry
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 | 389.52 g/mol | CAS Common Chemistry |
| 389.5170000000001 g/mol | RDKit | |
| 389.166079344 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])OC.C=1C=CC(=CC1)C(C=2C=CC=CC2)=C3CC[N+](C)(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BREMLQBSKCSNNH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 194.5 °C | CAS Common Chemistry |
| Name | Diphemanil methyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.43 Ų | RDKit |
| LogP | 3.4517000000000024 | RDKit |
| Molar Refractivity | 106.68860000000005 | RDKit |
