Brilliant green

C₂₇H₃₃N₂+ — CID 12450

About Brilliant green

Brilliant green (PubChem CID 12450) has the molecular formula C₂₇H₃₃N₂+ and a molecular weight of 385.58 g/mol. Its IUPAC name is [4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: Brilliant green
• PubChem CID: 12450
• Molecular Formula: C₂₇H₃₃N₂+
• Molecular Weight: 385.58 g/mol
• Exact Mass: 385.26
• IUPAC Name: [4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1
• InChI: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
• InChIKey: HXCILVUBKWANLN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of Brilliant green?

The IUPAC name of Brilliant green (CID 12450) is [4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

What is the SMILES notation for Brilliant green?

The canonical SMILES for Brilliant green is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.

What is the InChIKey of Brilliant green?

The InChIKey is HXCILVUBKWANLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1.

What are the key properties of Brilliant green?

Brilliant green has a molecular weight of 385.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Brilliant green is sourced from PubChem (CID 12450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12450 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4665 — approved-drug record (CC BY-SA 4.0)

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