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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
Names and Synonyms:
Basic Orange 22
3H-Indolium, 1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl]-, chloride (1:1)
3H-Indolium, 1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)vinyl]-, chloride
1,3,3-Trimethyl-2-[2-(1-methyl-2-phenyl-3-indolyl)vinyl]-3H-indolium chloride
3H-Indolium, 1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl]-, chloride
C.I. 48040
Aizen Cathilon Orange RH
Aizen Cathilon Orange RL
Astrazon Orange R
Genacryl Orange R
Nabor Orange R
Sumiacryl Orange R
C.I. Basic Orange 22
Orange Astrazon R
Basic Orange 22
Cationic Orange 22
Identifiers:
SMILES:
Cn1c(-c2ccccc2)c(C=CC2=[N+](C)c3ccccc3C2(C)C)c2ccccc21.[Cl-]
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
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 | 426.99 g/mol | CAS Common Chemistry |
| 426.9910000000001 g/mol | RDKit | |
| 426.186276544 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 7.9399999999999995 Ų | RDKit |
| LogP | 3.5687000000000033 | RDKit |
| Molar Refractivity | 127.70840000000004 | RDKit |
