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

C33H38ClIN5OP — CID 156874105

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

[4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride (PubChem CID 156874105) has the molecular formula C33H38ClIN5OP and a molecular weight of 714.03 g/mol. Its IUPAC name is [4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride.

Molecular Properties

• Compound Name: [4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride
• PubChem CID: 156874105
• Molecular Formula: C33H38ClIN5OP
• Molecular Weight: 714.03 g/mol
• Exact Mass: 713.15
• IUPAC Name: [4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride
• SMILES: C[N+](C)=C1NC(N)=NC(c2ccc(OCCCCP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1.[Cl-]
• InChI: InChI=1S/C33H37IN5OP.ClH/c1-39(2)33-37-31(36-32(35)38-33)26-20-22-27(23-21-26)40-24-12-13-25-41(34,28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30;/h3-11,14-23,31H,12-13,24-25H2,1-2H3,(H3,35,36,37,38);1H
• InChIKey: LHTGMSBRMNZDAY-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 74.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.03
LogP ≤ 5	1.86
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-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride?

The IUPAC name of [4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride (CID 156874105) is [4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride.

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

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

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

The InChIKey is LHTGMSBRMNZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37IN5OP.ClH/c1-39(2)33-37-31(36-32(35)38-33)26-20-22-27(23-21-26)40-24-12-13-25-41(34,28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30;/h3-11,14-23,31H,12-13,24-25H2,1-2H3,(H3,35,36,37,38);1H.

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

[4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride has a molecular weight of 714.03 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[4-[iodo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 156874105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).