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Molecule
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
Identifiers
CAS Registry Number
6504-57-0
SMILES
COS(=O)(=O)[O-].C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1
InChI Key
JPOKDEDHVLJMIJ-UHFFFAOYSA-M
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
Names and Synonyms
- Tiemonium Methosulfate Synonym
- Morpholinium, 4-[3-hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methyl-, methyl sulfate (1:1) Synonym
- Morpholinium, 4-[3-hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methyl-, methyl sulfate (salt) Synonym
- 4-[3-Hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methylmorpholinium methyl sulfate Synonym
- Tiemonium methosulphate Synonym
- Tiemonium methosulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.56 g/mol | CAS Common Chemistry |
| 429.56000000000023 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 |
| 95.89 Ų | RDKit | |
| LogP | 1.9438999999999995 | RDKit |
| 1.9439 | RDKit | |
| Molar Refractivity | 106.68740000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 429.12797958400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 429.56 g/mol. Edit any field — others recompute live.
