Back to Search
Molecule
Basic Orange 22
CAS: 4657-00-5 · C28H27ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4657-00-5
- Molecular Formula
- C28H27ClN2
- Molecular Mass
- 426.99 g/mol
Identifiers
CAS Registry Number
4657-00-5
SMILES
Cn1c(-c2ccccc2)c(C=CC2=[N+](C)c3ccccc3C2(C)C)c2ccccc21.[Cl-]
InChI Key
LORKUZBPMQEQET-UHFFFAOYSA-M
InChI
InChI=1S/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Basic Orange 22 Common Name
- 3H-Indolium, 1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl]-, chloride (1:1) Synonym
- 3H-Indolium, 1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)vinyl]-, chloride Synonym
- 1,3,3-Trimethyl-2-[2-(1-methyl-2-phenyl-3-indolyl)vinyl]-3H-indolium chloride Synonym
- 3H-Indolium, 1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl]-, chloride Synonym
- C.I. 48040 Synonym
- Aizen Cathilon Orange RH Synonym
- Aizen Cathilon Orange RL Synonym
- Astrazon Orange R Synonym
- Genacryl Orange R Synonym
- Nabor Orange R Synonym
- Sumiacryl Orange R Synonym
- C.I. Basic Orange 22 Synonym
- Orange Astrazon R Synonym
- Basic Orange 22 Synonym
- Cationic Orange 22 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.99 g/mol | CAS Common Chemistry |
| 426.9910000000001 g/mol | RDKit | |
| 426.991 g/mol | RDKit | |
| 427.996 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C2=C(C=CC3=[N+](C=4C=CC=CC4C3(C)C)C)C=5C=CC=CC5N2C | CAS Common Chemistry |
| InChI | InChI=1S/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LORKUZBPMQEQET-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Basic Orange 22 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 7.9399999999999995 Ų | RDKit |
| 7.94 Ų | RDKit | |
| LogP | 3.5687000000000033 | RDKit |
| 3.5687 | RDKit | |
| Molar Refractivity | 127.70840000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1786 | RDKit |
| Exact Mass | 426.186276544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 426.99 g/mol. Edit any field — others recompute live.
