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Crystal Violet
CAS: 548-62-9 | C25H30ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
548-62-9
Molecular Formula:
C25H30ClN3
Molecular Weight:
407.98900000000003 g/mol
Names and Synonyms:
Crystal Violet
Badil
Axuris
Keyazine Crystal Violet 6B
Chlorohexamethylene-p-fuchsin
Violet 612
Aizen Crystal Violet Powder
Meroxyl
Meroxylan
Methylrosanilinium chloride
Basonyl Violet 610
Gentian Violet B
Sanyo Fanal Violet R
Methyl Violet 6B (biological stain)
Methyl Violet 6B
Hexamethyl violet
Oxyozyl
Oxycolor
Oxiuran
Gentioletten
Genticid
Avermin
Atmonil
Vermicid
Basic Violet 3
Methyl Violet 10BNS
Vianin
Meroxyl-Wander
Meroxylan-Wander
Aniline violet
Violet XXIII
Crystal violet
Gentian violet
Crystal Violet BP
Violet 6BN
Violet CP
12416 Violet
Violet 5BO
Viocid
Pyoktanin
Plastoresin Violet 5BO
Pararosaniline, N,N,N′,N′,N′′,N′′-hexamethyl-, chloride
Paper Blue R
Mitsui Crystal Violet
Methyl Violet 10BN
Methyl Violet 10B
Methyl Violet 10BK
Methyl Violet 10BD
Methyl Violet 10BO
Methyl Violet 5BO
Methyl Violet 5BNO
Methylrosaniline chloride
Hidaco Brilliant Crystal Violet
Hexamethyl-p-rosaniline chloride
Hexamethylpararosaniline chloride
Hecto Violet R
Hectograph Violet SR
Gentiaverm
Gentersal
Crystal Violet 10B
Crystal Violet 6B
Crystal Violet O
Crystal Violet USP
Crystal Violet Technical
Crystal Violet SS
Crystal Violet Pure DSC Brilliant
Crystal Violet Pure DSC
Crystal Violet HL 2
Crystal Violet FN
Crystal Violet Extra Pure APNX
Crystal Violet Extra Pure APN
Crystal Violet Extra Pure
Crystal Violet chloride
Crystal Violet BPC
Crystal Violet AON
Crystal Violet AO
Crystal Violet 6BO
Crystal Violet 5BO
Calcozine Violet 6BN
Calcozine Violet C
Basic Violet BN
Aniline violet pyoktanine
Aizen Crystal Violet Extra Pure
Aizen Crystal Violet
Adergon
C.I. 42555
Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride
C.I. Basic Violet 3
Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1)
Identifiers:
SMILES:
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChI:
InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 407.98900000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 407.21282564 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.49 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4636000000000002 | RDKit |
| molecular_mass | 407.99 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Crystal_violet None | Legacy Database |
| cas-canonical-smile | [Cl-].C=1C=C(C=CC1C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C)N(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=ZXJXZNDDNMQXFV-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 205-215 °C (decomp) None | Legacy Database |
| cas-name | Crystal violet None | Legacy Database |
| wikipedia-name | Crystal violet None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 122.95540000000004 | RDKit |
