Crystal Violet

C25H30ClN3 — CID 11057

IUPAC[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
InChIInChI=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
InChIKeyZXJXZNDDNMQXFV-UHFFFAOYSA-M
MW408.00 g/mol
LogP—
Rot. Bonds4

About Crystal Violet

Crystal Violet (PubChem CID 11057) has the molecular formula C25H30ClN3 and a molecular weight of 408.00 g/mol. Its IUPAC name is [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound NameCrystal Violet
PubChem CID11057
Molecular FormulaC25H30ClN3
Molecular Weight408.00 g/mol
Exact Mass407.21
IUPAC Name[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
InChIInChI=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
InChIKeyZXJXZNDDNMQXFV-UHFFFAOYSA-M
XLogP—
TPSA9.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity542

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Malachite Green
CID 11294
Leucomalachite green
CID 67215
Bis(p-(dimethylamino)phenyl)methane
CID 7567
Brilliant Green
CID 12449
Leucocrystal Violet
CID 69048
Solvent Yellow 34
CID 10298
Magenta Base
CID 12448
Pararosaniline Hydrochloride
CID 11292
Gentian violet cation
CID 3468
C.I. Basic Yellow 2
CID 17170
Basic violet 14
CID 12447
Basic Violet 4
CID 16955

Frequently Asked Questions

What is the IUPAC name of Crystal Violet?
The IUPAC name of Crystal Violet (CID 11057) is [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for Crystal Violet?
The canonical SMILES for Crystal Violet is CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-].
What is the InChIKey of Crystal Violet?
The InChIKey is ZXJXZNDDNMQXFV-UHFFFAOYSA-M. The full InChI is 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.
What are the key properties of Crystal Violet?
Crystal Violet has a molecular weight of 408.00 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Crystal Violet is sourced from PubChem (CID 11057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).