[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate

C23H28N2O8PW — CID 6454250

About [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate

[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate (PubChem CID 6454250) has the molecular formula C23H28N2O8PW and a molecular weight of 675.30 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate
• PubChem CID: 6454250
• Molecular Formula: C23H28N2O8PW
• Molecular Weight: 675.30 g/mol
• Exact Mass: 675.11
• IUPAC Name: [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate
• SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=P([O-])(O)OO.O=[W](=O)O
• InChI: InChI=1S/C23H25N2.H3O5P.H2O.2O.W/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;1-5-6(2,3)4;;;;/h5-17H,1-4H3;1H,(H2,2,3,4);1H2;;;/q+1;;;;;+1/p-2
• InChIKey: VIUVDLPEWDNAIP-UHFFFAOYSA-L
• XLogP: 2.53
• TPSA: 150.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.30
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate?

The IUPAC name of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate (CID 6454250) is [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate.

What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate?

The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=P([O-])(O)OO.O=[W](=O)O.

What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate?

The InChIKey is VIUVDLPEWDNAIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H25N2.H3O5P.H2O.2O.W/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;1-5-6(2,3)4;;;;/h5-17H,1-4H3;1H,(H2,2,3,4);1H2;;;/q+1;;;;;+1/p-2.

What are the key properties of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate?

[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate has a molecular weight of 675.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate is sourced from PubChem (CID 6454250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).