[4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride

C36H44ClIN5OP — CID 156874188

About [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride

[4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride (PubChem CID 156874188) has the molecular formula C36H44ClIN5OP and a molecular weight of 756.11 g/mol. Its IUPAC name is [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride.

Molecular Properties

• Compound Name: [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride
• PubChem CID: 156874188
• Molecular Formula: C36H44ClIN5OP
• Molecular Weight: 756.11 g/mol
• Exact Mass: 755.20
• IUPAC Name: [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride
• SMILES: C[N+](C)=C1NC(N)=NC(c2ccc(OCCCCCCCP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1.[Cl-]
• InChI: InChI=1S/C36H43IN5OP.ClH/c1-42(2)36-40-34(39-35(38)41-36)29-23-25-30(26-24-29)43-27-15-4-3-5-16-28-44(37,31-17-9-6-10-18-31,32-19-11-7-12-20-32)33-21-13-8-14-22-33;/h6-14,17-26,34H,3-5,15-16,27-28H2,1-2H3,(H3,38,39,40,41);1H
• InChIKey: DZWSYZRZEPDASU-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 74.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.11
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride?

The IUPAC name of [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride (CID 156874188) is [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride.

What is the SMILES notation for [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride?

The canonical SMILES for [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride is C[N+](C)=C1NC(N)=NC(c2ccc(OCCCCCCCP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1.[Cl-].

What is the InChIKey of [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride?

The InChIKey is DZWSYZRZEPDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43IN5OP.ClH/c1-42(2)36-40-34(39-35(38)41-36)29-23-25-30(26-24-29)43-27-15-4-3-5-16-28-44(37,31-17-9-6-10-18-31,32-19-11-7-12-20-32)33-21-13-8-14-22-33;/h6-14,17-26,34H,3-5,15-16,27-28H2,1-2H3,(H3,38,39,40,41);1H.

What are the key properties of [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride?

[4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride has a molecular weight of 756.11 g/mol, XLogP of 3.03, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[7-[iodo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 156874188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).