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New Fuchsine
CAS: 3248-91-7 | C22H24ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3248-91-7
Molecular Formula:
C22H24ClN3
Molecular Mass:
365.91 g/mol
Names and Synonyms:
New Fuchsine
Benzenamine, 4,4′-[(4-imino-3-methyl-2,5-cyclohexadien-1-ylidene)methylene]bis[2-methyl-, hydrochloride (1:1)
C.I. Basic Violet 2, monohydrochloride
Benzenamine, 4-[(4-amino-3-methylphenyl)(4-imino-3-methyl-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-, monohydrochloride
C.I. Basic Violet 2
New Fuchsin
Benzenamine, 4,4′-[(4-imino-3-methyl-2,5-cyclohexadien-1-ylidene)methylene]bis[2-methyl-, monohydrochloride
Calcozine New Fuchsine
Magenta ABN
Magenta III
New Fuchsine G Crystal
New Magenta
New fuchsine
Neofuchsine
Astrazon Fuchsine GN
Remacryl Magenta B
Fuchsin NB
Astra New Fuchsine G
Basic Violet 2
Leather Ruby HF
C.I. 42520
Identifiers:
SMILES:
CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=N.Cl
InChI:
InChI=1S/C22H23N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12,23H,24-25H2,1-3H3;1H
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 | 365.91 g/mol | CAS Common Chemistry |
| 365.90799999999996 g/mol | RDKit | |
| 365.165875448 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/New_fuchsine | CAS Common Chemistry |
| Canonical SMILES | Cl.N=C1C=CC(C=C1C)=C(C2=CC=C(N)C(=C2)C)C3=CC=C(N)C(=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H23N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12,23H,24-25H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IPSIPYMEZZPCPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | New Fuchsin | CAS Common Chemistry |
| New fuchsine | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.89 Ų | RDKit |
| LogP | 5.227410000000003 | RDKit |
| Molar Refractivity | 115.07650000000004 | RDKit |
