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Basic Red 13
CAS: 3648-36-0 | C22H26Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3648-36-0
Molecular Formula:
C22H26Cl2N2
Molecular Mass:
389.37 g/mol
Names and Synonyms:
Basic Red 13
3H-Indolium, 2-[2-[4-[(2-chloroethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride (1:1)
3H-Indolium, 2-[p-[(2-chloroethyl)methylamino]styryl]-1,3,3-trimethyl-, chloride
3H-Indolium, 2-[2-[4-[(2-chloroethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride
2-[p-[(2-Chloroethyl)methylamino]styryl]-1,3,3-trimethyl-3H-indolium chloride
C.I. 48015
Aizen Cathilon Pink FG
Aizen Cathilon Pink FGH
Astrazon Pink FG
Basic Rose 2S
Genacryl Pink G
Nabor Brilliant Pink 2B
Cationic Pink 2S
C.I. Basic Red 13
Cathilon Pink FGH
Cationic Rose 2S
Basic Red 13
Astrazon Pink EG
Atacryl Pink G-FS
Astrazon Pink 2C
Coracryl Pink CFG
Rifa Cationic Pink FG
Cationic Red 13
Cationic Red FG
Cationic Pink X-FG
Identifiers:
SMILES:
CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChI:
InChI=1S/C22H26ClN2.ClH/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;/h5-14H,15-16H2,1-4H3;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 | 389.37 g/mol | CAS Common Chemistry |
| 389.3700000000001 g/mol | RDKit | |
| 388.147304192 g/mol | RDKit | |
| Canonical SMILES | [Cl-].ClCCN(C1=CC=C(C=C1)C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26ClN2.ClH/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTBANYZVKCGOKD-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Basic Red 13 | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.25 Ų | RDKit |
| LogP | 2.0849999999999995 | RDKit |
| Molar Refractivity | 109.78540000000004 | RDKit |
