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Molecule
2-[[4-[2-(2-Chloro-4-Nitrophenyl)Diazenyl]Phenyl]Ethylamino]-N,N,N-Trimethylethanaminium
CAS: 14097-03-1 · C19H25ClN5O2+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14097-03-1
- Molecular Formula
- C19H25ClN5O2+
- Molecular Mass
- 390.90 g/mol
Identifiers
CAS Registry Number
14097-03-1
SMILES
CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChI Key
TZXATTMVGZDPHM-UHFFFAOYSA-N
InChI
InChI=1S/C19H25ClN5O2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20/h6-11,14H,5,12-13H2,1-4H3/q+1
Names and Synonyms
- 2-[[4-[2-(2-Chloro-4-Nitrophenyl)Diazenyl]Phenyl]Ethylamino]-N,N,N-Trimethylethanaminium Systematic Name
- Ethanaminium, 2-[[4-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-N,N,N-trimethyl- Synonym
- Ethanaminium, 2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]-N,N,N-trimethyl- Synonym
- 2-[[4-[2-(2-Chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-N,N,N-trimethylethanaminium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.90 g/mol | CAS Common Chemistry |
| 390.8950000000001 g/mol | RDKit | |
| 390.895 g/mol | RDKit | |
| 390.892 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](C)(C)C)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H25ClN5O2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20/h6-11,14H,5,12-13H2,1-4H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZXATTMVGZDPHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[4-[2-(2-Chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-N,N,N-trimethylethanaminium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.1 Ų | RDKit |
| 78.03 Ų | chempirical lib | |
| LogP | 5.196100000000005 | RDKit |
| 5.1961 | RDKit | |
| Molar Refractivity | 109.51080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 390.16912914009 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 390.90 g/mol. Edit any field — others recompute live.
