[4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

C26H32ClN3 — CID 21125259

About [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

[4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 21125259) has the molecular formula C26H32ClN3 and a molecular weight of 422.02 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

• Compound Name: [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
• PubChem CID: 21125259
• Molecular Formula: C26H32ClN3
• Molecular Weight: 422.02 g/mol
• Exact Mass: 421.23
• IUPAC Name: [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
• SMILES: CCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1C.[Cl-]
• InChI: InChI=1S/C26H31N3.ClH/c1-7-27-25-17-12-22(18-19(25)2)26(20-8-13-23(14-9-20)28(3)4)21-10-15-24(16-11-21)29(5)6;/h8-18H,7H2,1-6H3;1H
• InChIKey: YHZXJDQCGZTMJU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 18.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.02
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?

The IUPAC name of [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 21125259) is [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?

The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is CCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1C.[Cl-].

What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?

The InChIKey is YHZXJDQCGZTMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3.ClH/c1-7-27-25-17-12-22(18-19(25)2)26(20-8-13-23(14-9-20)28(3)4)21-10-15-24(16-11-21)29(5)6;/h8-18H,7H2,1-6H3;1H.

What are the key properties of [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?

[4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 422.02 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(dimethylamino)phenyl]-[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 21125259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).