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Demecarium Bromide
CAS: 56-94-0 | C32H52Br2N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-94-0
Molecular Formula:
C32H52Br2N4O4
Molecular Mass:
716.60 g/mol
Names and Synonyms:
Demecarium Bromide
Benzenaminium, 3,3′-[1,10-decanediylbis[(methylimino)carbonyloxy]]bis[N,N,N-trimethyl-, bromide (1:2)
Ammonium, (m-hydroxyphenyl)trimethyl-, bromide, decamethylenebis[methylcarbamate] (2:1)
(m-Hydroxyphenyl)trimethylammonium bromide decamethylenebis[methylcarbamate]
Benzenaminium, 3,3′-[1,10-decanediylbis[(methylimino)carbonyloxy]]bis[N,N,N-trimethyl-, dibromide
BC 48
N,N′-Bis[3-trimethylammoniumphenoxycarbonyl]-N,N′-dimethyldecamethylenediamine dibromide
Decamethylenebis(m-dimethylaminophenyl-N-methylcarbamate) dimethobromide
Decamethylenebis[N-methylcarbamic acid m-dimethylaminophenyl ester] bromomethylate
Demecarium bromide
Demekastigmine bromide
Humorsol
Tosmilen
Tosmilene
Demekarium bromide
Frumtosnil
Tonilen
Tosmicil
Visumatic
Visumiotic
Identifiers:
SMILES:
CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-]
InChI:
InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2
Key Properties
Melting Point
162-167 °C (decomp)
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 | 716.60 g/mol | CAS Common Chemistry |
| 716.6000000000001 g/mol | RDKit | |
| 714.2355303439999 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1=CC=CC(=C1)[N+](C)(C)C)N(C)CCCCCCCCCCN(C(=O)OC2=CC=CC(=C2)[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=YHKBUDZECQDYBR-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 162-167 °C (decomp) | CAS Common Chemistry |
| Name | Demecarium bromide | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.08 Ų | RDKit |
| LogP | 0.7702000000000064 | RDKit |
| Molar Refractivity | 166.25999999999956 | RDKit |
