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Molecule
1-Octanaminium, N-Methyl-N,N-Dioctyl-, Sulfate (1:1)
CAS: 59158-14-4 · C25H55NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59158-14-4
- Molecular Formula
- C25H55NO4S
- Molecular Mass
- 465.79 g/mol
Identifiers
CAS Registry Number
59158-14-4
SMILES
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])O
InChI Key
MWSPFHZPVVWJCO-UHFFFAOYSA-M
InChI
InChI=1S/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
Names and Synonyms
- 1-Octanaminium, N-Methyl-N,N-Dioctyl-, Sulfate (1:1) Synonym
- 1-Octanaminium, N-methyl-N,N-dioctyl-, sulfate (1:1) Synonym
- Trioctylmethylammonium bisulfate Synonym
- Methyltrioctylammonium hydrogen sulfate Synonym
- Trioctylmethylammonium hydrogen sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.79 g/mol | CAS Common Chemistry |
| 465.7850000000003 g/mol | RDKit | |
| 465.785 g/mol | RDKit | |
| 465.778 g/mol | chempirical lib | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)([O-])O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MWSPFHZPVVWJCO-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Octanaminium, N-methyl-N,N-dioctyl-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.43 Ų | RDKit |
| LogP | 7.519100000000009 | RDKit |
| 7.5191 | RDKit | |
| Molar Refractivity | 133.23940000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 465.3851802399999 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 |
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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.
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MW = 465.79 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
