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Benzenediazonium, 2,5-Diethoxy-4-(4-Morpholinyl)-, Sulfate (1:1)
CAS: 32178-39-5 | C14H21N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32178-39-5
- Molecular Formula
- C14H21N3O7S
- Molecular Mass
- 375.40 g/mol
Identifiers
CAS Registry Number
32178-39-5
SMILES
CCOc1cc(N2CCOCC2)c(OCC)cc1[N+]#N.O=S(=O)([O-])O
InChI Key
OONVERUZTDGMRD-UHFFFAOYSA-M
InChI
InChI=1S/C14H20N3O3.H2O4S/c1-3-19-13-10-12(17-5-7-18-8-6-17)14(20-4-2)9-11(13)16-15;1-5(2,3)4/h9-10H,3-8H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
Names and Synonyms
- Benzenediazonium, 2,5-Diethoxy-4-(4-Morpholinyl)-, Sulfate (1:1) Systematic Name
- Benzenediazonium, 2,5-diethoxy-4-(4-morpholinyl)-, sulfate (1:1) Synonym
- Benzenediazonium, 2,5-diethoxy-4-morpholino-, sulfate (1:1) Synonym
- 2,5-Diethoxy-4-morpholinobenzenediazonium sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.40 g/mol | CAS Common Chemistry |
| 375.403 g/mol | RDKit | |
| 375.396 g/mol | chempirical lib | |
| Canonical SMILES | N#[N+]C=1C=C(OCC)C(=CC1OCC)N2CCOCC2.O=S(=O)([O-])O | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N3O3.H2O4S/c1-3-19-13-10-12(17-5-7-18-8-6-17)14(20-4-2)9-11(13)16-15;1-5(2,3)4/h9-10H,3-8H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OONVERUZTDGMRD-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzenediazonium, 2,5-diethoxy-4-(4-morpholinyl)-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.51 Ų | RDKit |
| 141.54 Ų | chempirical lib | |
| LogP | 1.80978 | RDKit |
| 1.8098 | RDKit | |
| Molar Refractivity | 88.88200000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 375.11002101199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
