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Molecule
Diphemanil Methyl Sulfate
CAS: 62-97-5 · C21H27NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62-97-5
- Molecular Formula
- C21H27NO4S
- Molecular Mass
- 389.52 g/mol
Identifiers
CAS Registry Number
62-97-5
SMILES
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChI Key
BREMLQBSKCSNNH-UHFFFAOYSA-M
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
Names and Synonyms
- Diphemanil Methyl Sulfate Synonym
- Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate (1:1) Synonym
- Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate Synonym
- 4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate Synonym
- Demotil Synonym
- N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate Synonym
- Diphemanil Synonym
- Diphenatil Synonym
- Diphenmanil methylsulfate Synonym
- Diphenmethanil Synonym
- Diphenmethanil methylsulfate Synonym
- Nivelona Synonym
- Prantal Synonym
- Vagophemanil Synonym
- Vagophemanil methyl sulfate Synonym
- Diphemanil methyl sulfate Synonym
- Diphemanil methosulfate Synonym
- Nivelon Synonym
- Prantil Synonym
- Prentol Synonym
- Talpran Synonym
- Variton Synonym
- Diphemanil metilsulfate Synonym
- NSC 41725 Synonym
- Biphemanil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.52 g/mol | CAS Common Chemistry |
| 389.5170000000001 g/mol | RDKit | |
| 389.517 g/mol | RDKit | |
| 389.51 g/mol | chempirical lib | |
| 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 |
| 3.4517 | RDKit | |
| Molar Refractivity | 106.68860000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 389.166079344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 389.52 g/mol. Edit any field — others recompute live.
