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Molecule
Phenol, 4-[2-(Dimethylamino)Ethyl]-, Sulfate (2:1) (Salt)
CAS: 622-64-0 · C10H17NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-64-0
- Molecular Formula
- C10H17NO5S
- Molecular Mass
- 263.32 g/mol
Identifiers
CAS Registry Number
622-64-0
SMILES
CN(C)CCc1ccc(O)cc1.O=S(=O)(O)O
InChI Key
OIIQUBZPQJNHQK-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4)
Names and Synonyms
- Phenol, 4-[2-(Dimethylamino)Ethyl]-, Sulfate (2:1) (Salt) Synonym
- Phenol, 4-[2-(dimethylamino)ethyl]-, sulfate (2:1) (salt) Synonym
- Phenol, p-[2-(dimethylamino)ethyl]-, sulfate (2:1) (salt) Synonym
- Hordenine sulfate Synonym
- Anhaline sulfate Synonym
- Hordenine sulphate Synonym
- p-Hydroxy-N,N-dimethylphenethylamine sulfate Synonym
- Peyocactine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.32 g/mol | CAS Common Chemistry |
| 263.315 g/mol | RDKit | |
| 263.308 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1=CC=C(C=C1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=OIIQUBZPQJNHQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | Phenol, 4-[2-(dimethylamino)ethyl]-, sulfate (2:1) (salt) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.07000000000001 Ų | RDKit |
| 98.07 Ų | RDKit | |
| LogP | 0.8435000000000001 | RDKit |
| 0.8435 | RDKit | |
| Molar Refractivity | 64.54220000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 263.082743644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 263.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO5S.
