Gentian violet

Name: Gentian violet — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₃₀N₃+ — CID 3468

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Data last refreshed: 2026-04-14 (MolForge compound catalog, from PubChem)

IUPAC[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1

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

MW372.54 g/mol

LogP4.46

Rot. Bonds4

About Gentian violet

Gentian violet (PubChem CID 3468) has the molecular formula C₂₅H₃₀N₃+ and a molecular weight of 372.54 g/mol. Its IUPAC name is [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name	Gentian violet
PubChem CID	3468
Molecular Formula	C₂₅H₃₀N₃+
Molecular Weight	372.54 g/mol
Exact Mass	372.24
IUPAC Name	[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILES	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChI	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
InChIKey	LGLFFNDHMLKUMI-UHFFFAOYSA-N
XLogP	4.46
TPSA	9.49 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Gentian violet?

The IUPAC name of Gentian violet (CID 3468) is [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for Gentian violet?

The canonical SMILES for Gentian violet is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of Gentian violet?

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?

Gentian violet has a molecular weight of 372.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Gentian violet is sourced from PubChem (CID 3468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: G · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 3468 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 4138 — approved-drug record (CC BY-SA 4.0)

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