Gentian violet cation

C25H30N3+ — CID 3468

IUPAC[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
InChIInChI=1S/C25H30N3/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/q+1
InChIKeyLGLFFNDHMLKUMI-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.90
Rot. Bonds4

About Gentian violet cation

Gentian violet cation (PubChem CID 3468) has the molecular formula C25H30N3+ and a molecular weight of 372.50 g/mol. Its IUPAC name is [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound NameGentian violet cation
PubChem CID3468
Molecular FormulaC25H30N3+
Molecular Weight372.50 g/mol
Exact Mass372.24
IUPAC Name[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
InChIInChI=1S/C25H30N3/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/q+1
InChIKeyLGLFFNDHMLKUMI-UHFFFAOYSA-N
XLogP4.90
TPSA9.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity542

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Crystal Violet
CID 11057
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
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 Gentian violet cation?
The IUPAC name of Gentian violet cation (CID 3468) is [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for Gentian violet cation?
The canonical SMILES for Gentian violet cation is CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.
What is the InChIKey of Gentian violet cation?
The InChIKey is LGLFFNDHMLKUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3/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/q+1.
What are the key properties of Gentian violet cation?
Gentian violet cation has a molecular weight of 372.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Gentian violet cation is sourced from PubChem (CID 3468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).