Back to Search
Molecule
Neostigmine Bromide
CAS: 114-80-7 · C12H19BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114-80-7
- Molecular Formula
- C12H19BrN2O2
- Molecular Mass
- 303.20 g/mol
Identifiers
CAS Registry Number
114-80-7
SMILES
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChI Key
LULNWZDBKTWDGK-UHFFFAOYSA-M
InChI
InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
Names and Synonyms
- Neostigmine Bromide Synonym
- Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-, bromide (1:1) Synonym
- Carbamic acid, dimethyl-, ester with (m-hydroxyphenyl)trimethylammonium bromide Synonym
- Eustigmin bromide Synonym
- Kirkstigmine bromide Synonym
- Neoeserine bromide Synonym
- Philostigmin bromide Synonym
- Prostigmin bromide Synonym
- Prostigmine bromide Synonym
- Stigmanol bromide Synonym
- Stigmosan bromide Synonym
- Syntostigmin bromide Synonym
- Vagostigmine bromide Synonym
- Syntostigmin (tablet) Synonym
- (3-Dimethylcarbamoyloxyphenyl)trimethylammonium bromide Synonym
- Neoesserin Synonym
- Amostigmine Synonym
- Neostigmine bromide Synonym
- Ammonium, (m-hydroxyphenyl)trimethyl-, bromide, dimethylcarbamate Synonym
- Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-, bromide Synonym
- (m-Hydroxyphenyl)trimethylammonium bromide, dimethylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.20 g/mol | CAS Common Chemistry |
| 303.19999999999993 g/mol | RDKit | |
| 303.2 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1=CC=CC(=C1)[N+](C)(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LULNWZDBKTWDGK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 167 °C (decomp) | CAS Common Chemistry |
| Name | Neostigmine bromide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| 29.54 Ų | RDKit | |
| LogP | -1.052299999999998 | RDKit |
| -1.0523 | RDKit | |
| Molar Refractivity | 65.71900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 302.062989948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 303.20 g/mol. Edit any field — others recompute live.
