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N,N,N-Trimethyl-1-Adamantammonium Hydroxide
CAS: 53075-09-5 | C13H25NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53075-09-5
Molecular Formula:
C13H25NO
Molecular Mass:
211.35 g/mol
Names and Synonyms:
N,N,N-Trimethyl-1-Adamantammonium Hydroxide
Tricyclo[3.3.1.13,7]decan-1-aminium, N,N,N-trimethyl-, hydroxide (1:1)
Tricyclo[3.3.1.13,7]decan-1-aminium, N,N,N-trimethyl-, hydroxide
N,N,N-Trimethyl-1-adamantylammonium hydroxide
N,N,N-Trimethyl-1-adamantaneammonium hydroxide
1-Adamantyltrimethylammonium hydroxide
N,N,N-Trimethyl-1-adamantammonium hydroxide
Trimethyladamantylammonium hydroxide
N,N,N-Trimethyladamantylammonium hydroxide
Trimethyl(1-adamantyl)ammonium hydroxide
Identifiers:
SMILES:
C[N+](C)(C)C12CC3CC(CC(C3)C1)C2.[OH-]
InChI:
InChI=1S/C13H24N.H2O/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;/h10-12H,4-9H2,1-3H3;1H2/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 211.35 g/mol | CAS Common Chemistry |
| 211.34899999999993 g/mol | RDKit | |
| 211.19361442 g/mol | RDKit | |
| Canonical SMILES | [OH-].C[N+](C)(C)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H24N.H2O/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13;/h10-12H,4-9H2,1-3H3;1H2/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GNUJKXOGRSTACR-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | N,N,N-Trimethyl-1-adamantammonium hydroxide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.0 Ų | RDKit |
| LogP | 2.4846000000000004 | RDKit |
| Molar Refractivity | 60.87120000000005 | RDKit |
