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Molecule
Basic Red 13
CAS: 3648-36-0 · C22H26Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3648-36-0
- Molecular Formula
- C22H26Cl2N2
- Molecular Mass
- 389.37 g/mol
Identifiers
CAS Registry Number
3648-36-0
SMILES
CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChI Key
ZTBANYZVKCGOKD-UHFFFAOYSA-M
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
Names and Synonyms
- Basic Red 13 Common Name
- 3H-Indolium, 2-[2-[4-[(2-chloroethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride (1:1) Synonym
- 3H-Indolium, 2-[p-[(2-chloroethyl)methylamino]styryl]-1,3,3-trimethyl-, chloride Synonym
- 3H-Indolium, 2-[2-[4-[(2-chloroethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride Synonym
- 2-[p-[(2-Chloroethyl)methylamino]styryl]-1,3,3-trimethyl-3H-indolium chloride Synonym
- C.I. 48015 Synonym
- Aizen Cathilon Pink FG Synonym
- Aizen Cathilon Pink FGH Synonym
- Astrazon Pink FG Synonym
- Basic Rose 2S Synonym
- Genacryl Pink G Synonym
- Nabor Brilliant Pink 2B Synonym
- Cationic Pink 2S Synonym
- C.I. Basic Red 13 Synonym
- Cathilon Pink FGH Synonym
- Cationic Rose 2S Synonym
- Basic Red 13 Synonym
- Astrazon Pink EG Synonym
- Atacryl Pink G-FS Synonym
- Astrazon Pink 2C Synonym
- Coracryl Pink CFG Synonym
- Rifa Cationic Pink FG Synonym
- Cationic Red 13 Synonym
- Cationic Red FG Synonym
- Cationic Pink X-FG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.37 g/mol | CAS Common Chemistry |
| 389.3700000000001 g/mol | RDKit | |
| 389.364 g/mol | chempirical lib | |
| 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 |
| 2.085 | RDKit | |
| Molar Refractivity | 109.78540000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 388.147304192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 389.37 g/mol. Edit any field — others recompute live.
