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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.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
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
LogP 1.4636000000000002 RDKit

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

Molar

Property Value Source
Molar Refractivity 122.95540000000004 RDKit

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