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Molecule
Proserine
CAS: 51-60-5 · C13H22N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-60-5
- Molecular Formula
- C13H22N2O6S
- Molecular Mass
- 334.39 g/mol
Identifiers
CAS Registry Number
51-60-5
SMILES
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChI Key
OSZNNLWOYWAHSS-UHFFFAOYSA-M
InChI
InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
Names and Synonyms
- Proserine Common Name
- Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-, methyl sulfate (1:1) Synonym
- Ammonium, (m-hydroxyphenyl)trimethyl-, methyl sulfate, dimethylcarbamate Synonym
- Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-, methyl sulfate Synonym
- 3-(Dimethylcarbamoxy)phenyl trimethylammonium methyl sulfate Synonym
- Hodostin Synonym
- (m-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamate Synonym
- (3-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamic ester Synonym
- Kirkstigmine methyl sulfate Synonym
- Leostigmine methyl sulfate Synonym
- Neoeserine methyl sulfate Synonym
- Neostigmeth Synonym
- Neostigmine methosulfate Synonym
- Neostigmine methyl sulfate Synonym
- Normastigmin Synonym
- Philostigmin methyl sulfate Synonym
- Polstigmine Synonym
- Proserine methyl sulfate Synonym
- Stigmanol methyl sulfate Synonym
- Stigmosan methyl sulfate Synonym
- Vagostigmine methyl sulfate Synonym
- Neostigmine mono(methyl sulfate) Synonym
- Prostigmine methyl sulfate Synonym
- (3-Dimethylcarbamoyloxyphenyl)trimethylammonium methyl sulfate Synonym
- Eustigmin methyl sulfate Synonym
- Prostigmin methyl sulfate Synonym
- Synstigmine Synonym
- Syntostigmin Synonym
- Syntostigmin (injection) Synonym
- Vagostigmin Synonym
- Proserine Synonym
- GD 65 Synonym
- Stiglyn Synonym
- Intrastigmina Synonym
- Metastigmin Synonym
- NSC 93753 Synonym
- 3-[(Dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate Synonym
- Bloxiverz Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.39 g/mol | CAS Common Chemistry |
| 334.394 g/mol | RDKit | |
| 334.387 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CC=CC(=C1)[N+](C)(C)C)N(C)C.O=S(=O)([O-])OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSZNNLWOYWAHSS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 142-145 °C | CAS Common Chemistry |
| Name | Proserine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.97 Ų | RDKit |
| LogP | 1.0367000000000002 | RDKit |
| 1.0367 | RDKit | |
| Molar Refractivity | 82.42520000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 334.1198574239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 334.39 g/mol. Edit any field — others recompute live.
