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Molecule
Victoria Blue R
CAS: 2185-86-6 · C29H32ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2185-86-6
- Molecular Formula
- C29H32ClN3
- Molecular Mass
- 458.05 g/mol
Identifiers
CAS Registry Number
2185-86-6
SMILES
CCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21.Cl
InChI Key
JEVGKYBUANQAKG-UHFFFAOYSA-N
InChI
InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H
Names and Synonyms
- Victoria Blue R Synonym
- Methanaminium, N-[4-[[4-(dimethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1) Synonym
- C.I. Basic Blue 11 Synonym
- Victoria Blue R Synonym
- Methanaminium, N-[4-[[4-(dimethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride Synonym
- C.I. 44040 Synonym
- Hidaco Victoria Blue R Synonym
- Victoria Blue RS Synonym
- Victoria Lake Blue R Synonym
- Basic Blue K Synonym
- Aizen Victoria Blue BOH Synonym
- Basic Blue 11 Synonym
- Dycosbasic Victoria Blue R Synonym
- Basic Victoria Blue R Synonym
- Conbasic Blue AA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.05 g/mol | CAS Common Chemistry |
| 458.04900000000015 g/mol | RDKit | |
| 458.049 g/mol | RDKit | |
| 458.046 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Victoria_blue_R | CAS Common Chemistry |
| Canonical SMILES | [Cl-].C=1C=CC2=C(C1)C(=CC=C2C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](C)C)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JEVGKYBUANQAKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Basic Blue 11 | CAS Common Chemistry |
| Victoria blue R | CAS Common Chemistry | |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.84 Ų | RDKit |
| 18.38 Ų | chempirical lib | |
| LogP | 6.578300000000007 | RDKit |
| 6.5783 | RDKit | |
| 6.09 | chempirical lib | |
| Molar Refractivity | 147.3619999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2069 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 457.228475704 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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40
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 = 458.05 g/mol. Edit any field — others recompute live.
