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Behenyltrimethylammonium Methosulfate
CAS: 81646-13-1 | C26H57NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81646-13-1
Molecular Formula:
C26H57NO4S
Molecular Mass:
479.81 g/mol
Names and Synonyms:
Behenyltrimethylammonium Methosulfate
1-Docosanaminium, N,N,N-trimethyl-, methyl sulfate (1:1)
1-Docosanaminium, N,N,N-trimethyl-, methyl sulfate
Docosyltrimethylammonium methyl sulfate
Behenyltrimethylammonium methyl sulfate
Incroquat BTQ 25C
Behenyltrimethylammonium methosulfate
Varisoft BTMS
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChI:
InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;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 | 479.81 g/mol | CAS Common Chemistry |
| 479.81200000000024 g/mol | RDKit | |
| 479.4008303039999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])OC.CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QIVLQXGSQSFTIF-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Behenyltrimethylammonium methosulfate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.43 Ų | RDKit |
| LogP | 7.607500000000009 | RDKit |
| Molar Refractivity | 137.6196 | RDKit |
