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Tiemonium Methosulfate
CAS: 6504-57-0 | C19H27NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6504-57-0
Molecular Formula:
C19H27NO6S2
Molecular Mass:
429.56 g/mol
Names and Synonyms:
Tiemonium Methosulfate
Morpholinium, 4-[3-hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methyl-, methyl sulfate (1:1)
Morpholinium, 4-[3-hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methyl-, methyl sulfate (salt)
4-[3-Hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methylmorpholinium methyl sulfate
Tiemonium methosulphate
Tiemonium methosulfate
Identifiers:
SMILES:
COS(=O)(=O)[O-].C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1
InChI:
InChI=1S/C18H24NO2S.CH4O4S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;1-5-6(2,3)4/h2-8,15,20H,9-14H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
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 | 429.56 g/mol | CAS Common Chemistry |
| 429.56000000000023 g/mol | RDKit | |
| 429.12797958400006 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])OC.OC(C=1SC=CC1)(C=2C=CC=CC2)CC[N+]3(C)CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24NO2S.CH4O4S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;1-5-6(2,3)4/h2-8,15,20H,9-14H2,1H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPOKDEDHVLJMIJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tiemonium methosulfate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.89000000000001 Ų | RDKit |
| LogP | 1.9438999999999995 | RDKit |
| Molar Refractivity | 106.68740000000005 | RDKit |
