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Phenoxazin-5-Ium, 3,7-Bis(Diethylamino)-, Nitrate (1:1)
CAS: 73570-52-2 | C20H26N4O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
73570-52-2
Molecular Formula:
C20H26N4O4
Molecular Mass:
386.45 g/mol
Names and Synonyms:
Phenoxazin-5-Ium, 3,7-Bis(Diethylamino)-, Nitrate (1:1)
Phenoxazin-5-ium, 3,7-bis(diethylamino)-, nitrate (1:1)
Phenoxazin-5-ium, 3,7-bis(diethylamino)-, nitrate
Identifiers:
SMILES:
CCN(CC)c1ccc2nc3ccc(N(CC)CC)cc3[o+]c2c1.O=[N+]([O-])[O-]
InChI:
InChI=1S/C20H26N3O.NO3/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;2-1(3)4/h9-14H,5-8H2,1-4H3;/q+1;-1
Key Properties
Melting Point
193-194 °C
CAS Common Chemistry
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 | 386.45 g/mol | CAS Common Chemistry |
| 386.4520000000001 g/mol | RDKit | |
| 386.19540531199993 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)[O-].N=1C2=CC=C(C=C2[O+]=C3C=C(C=CC13)N(CC)CC)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H26N3O.NO3/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;2-1(3)4/h9-14H,5-8H2,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FINMBCOJZNNVJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | Phenoxazin-5-ium, 3,7-bis(diethylamino)-, nitrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 96.87 Ų | RDKit |
| LogP | 4.715400000000004 | RDKit |
| Molar Refractivity | 113.40540000000009 | RDKit |
